CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-312.245091
Energy at 298.15K	-312.260419
HF Energy	-312.245091
Nuclear repulsion energy	310.200443

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3007	80.49
2	A₁	3062	2943	54.33
3	A₁	3033	2916	29.24
4	A₁	2983	2868	114.59
5	A₁	1543	1483	9.13
6	A₁	1530	1471	12.11
7	A₁	1521	1462	0.73
8	A₁	1457	1400	1.13
9	A₁	1436	1380	5.79
10	A₁	1359	1306	1.02
11	A₁	1176	1130	0.60
12	A₁	1073	1031	0.75
13	A₁	952	915	3.06
14	A₁	924	888	23.21
15	A₁	421	404	0.48
16	A₁	310	298	0.14
17	A₁	102	98	0.44
18	A₂	3131	3009	0.00
19	A₂	3102	2981	0.00
20	A₂	3021	2904	0.00
21	A₂	1524	1465	0.00
22	A₂	1315	1264	0.00
23	A₂	1263	1214	0.00
24	A₂	1172	1126	0.00
25	A₂	908	873	0.00
26	A₂	781	750	0.00
27	A₂	221	213	0.00
28	A₂	126	121	0.00
29	A₂	66	64	0.00
30	B₁	3131	3010	210.69
31	B₁	3102	2982	0.48
32	B₁	3022	2905	116.47
33	B₁	1524	1465	24.00
34	B₁	1319	1267	0.01
35	B₁	1269	1220	2.56
36	B₁	1195	1148	3.55
37	B₁	920	885	2.77
38	B₁	783	753	11.31
39	B₁	224	215	0.31
40	B₁	142	136	9.92
41	B₁	53	51	0.51
42	B₂	3129	3007	29.89
43	B₂	3061	2942	1.46
44	B₂	3033	2915	59.32
45	B₂	2972	2857	20.44
46	B₂	1535	1475	7.39
47	B₂	1525	1466	0.28
48	B₂	1518	1459	7.81
49	B₂	1438	1382	21.36
50	B₂	1406	1351	23.81
51	B₂	1343	1291	4.85
52	B₂	1144	1099	0.03
53	B₂	1102	1059	196.77
54	B₂	1064	1022	3.35
55	B₂	905	870	2.64
56	B₂	502	483	6.96
57	B₂	248	238	1.56

Unscaled Zero Point Vibrational Energy (zpe) 42621.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 40967.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ

A	B	C
0.44726	0.02566	0.02495

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.369
C2	0.000	1.224	-0.425
C3	0.000	-1.224	-0.425
C4	0.000	2.413	0.539
C5	0.000	-2.413	0.539
C6	0.000	3.767	-0.202
C7	0.000	-3.767	-0.202
H8	0.893	1.250	-1.076
H9	-0.893	1.250	-1.076
H10	-0.893	-1.250	-1.076
H11	0.893	-1.250	-1.076
H12	0.882	2.335	1.189
H13	-0.882	2.335	1.189
H14	-0.882	-2.335	1.189
H15	0.882	-2.335	1.189
H16	0.000	4.601	0.510
H17	-0.888	3.873	-0.841
H18	0.888	3.873	-0.841
H19	0.000	-4.601	0.510
H20	0.888	-3.873	-0.841
H21	-0.888	-3.873	-0.841

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4583	1.4583	2.4188	2.4188	3.8096	3.8096	2.1088	2.1088	2.1088	2.1088	2.6273	2.6273	2.6273	2.6273	4.6033	4.1531	4.1531	4.6033	4.1531	4.1531
C2	1.4583		2.4471	1.5308	3.7619	2.5527	4.9951	1.1055	1.1055	2.7096	2.7096	2.1488	2.1488	4.0057	4.0057	3.5046	2.8247	2.8247	5.8992	5.1896	5.1896
C3	1.4583	2.4471		3.7619	1.5308	4.9951	2.5527	2.7096	2.7096	1.1055	1.1055	4.0057	4.0057	2.1488	2.1488	5.8992	5.1896	5.1896	3.5046	2.8247	2.8247
C4	2.4188	1.5308	3.7619		4.8255	1.5434	6.2236	2.1808	2.1808	4.1016	4.1016	1.0981	1.0981	4.8725	4.8725	2.1885	2.1963	2.1963	7.0139	6.4960	6.4960
C5	2.4188	3.7619	1.5308	4.8255		6.2236	1.5434	4.1016	4.1016	2.1808	2.1808	4.8725	4.8725	1.0981	1.0981	7.0139	6.4960	6.4960	2.1885	2.1963	2.1963
C6	3.8096	2.5527	4.9951	1.5434	6.2236		7.5331	2.8093	2.8093	5.1701	5.1701	2.1822	2.1822	6.3200	6.3200	1.0972	1.0989	1.0989	8.3979	7.7170	7.7170
C7	3.8096	4.9951	2.5527	6.2236	1.5434	7.5331		5.1701	5.1701	2.8093	2.8093	6.3200	6.3200	2.1822	2.1822	8.3979	7.7170	7.7170	1.0972	1.0989	1.0989
H8	2.1088	1.1055	2.7096	2.1808	4.1016	2.8093	5.1701		1.7866	3.0734	2.5008	2.5110	3.0749	4.5972	4.2407	3.8131	3.1787	2.6327	6.1280	5.1283	5.4289
H9	2.1088	1.1055	2.7096	2.1808	4.1016	2.8093	5.1701	1.7866		2.5008	3.0734	3.0749	2.5110	4.2407	4.5972	3.8131	2.6327	3.1787	6.1280	5.4289	5.1283
H10	2.1088	2.7096	1.1055	4.1016	2.1808	5.1701	2.8093	3.0734	2.5008		1.7866	4.5972	4.2407	2.5110	3.0749	6.1280	5.1283	5.4289	3.8131	3.1787	2.6327
H11	2.1088	2.7096	1.1055	4.1016	2.1808	5.1701	2.8093	2.5008	3.0734	1.7866		4.2407	4.5972	3.0749	2.5110	6.1280	5.4289	5.1283	3.8131	2.6327	3.1787
H12	2.6273	2.1488	4.0057	1.0981	4.8725	2.1822	6.3200	2.5110	3.0749	4.5972	4.2407		1.7632	4.9919	4.6701	2.5245	3.1009	2.5465	7.0248	6.5311	6.7666
H13	2.6273	2.1488	4.0057	1.0981	4.8725	2.1822	6.3200	3.0749	2.5110	4.2407	4.5972	1.7632		4.6701	4.9919	2.5245	2.5465	3.1009	7.0248	6.7666	6.5311
H14	2.6273	4.0057	2.1488	4.8725	1.0981	6.3200	2.1822	4.5972	4.2407	2.5110	3.0749	4.9919	4.6701		1.7632	7.0248	6.5311	6.7666	2.5245	3.1009	2.5465
H15	2.6273	4.0057	2.1488	4.8725	1.0981	6.3200	2.1822	4.2407	4.5972	3.0749	2.5110	4.6701	4.9919	1.7632		7.0248	6.7666	6.5311	2.5245	2.5465	3.1009
H16	4.6033	3.5046	5.8992	2.1885	7.0139	1.0972	8.3979	3.8131	3.8131	6.1280	6.1280	2.5245	2.5245	7.0248	7.0248		1.7733	1.7733	9.2022	8.6265	8.6265
H17	4.1531	2.8247	5.1896	2.1963	6.4960	1.0989	7.7170	3.1787	2.6327	5.1283	5.4289	3.1009	2.5465	6.5311	6.7666	1.7733		1.7759	8.6265	7.9461	7.7451
H18	4.1531	2.8247	5.1896	2.1963	6.4960	1.0989	7.7170	2.6327	3.1787	5.4289	5.1283	2.5465	3.1009	6.7666	6.5311	1.7733	1.7759		8.6265	7.7451	7.9461
H19	4.6033	5.8992	3.5046	7.0139	2.1885	8.3979	1.0972	6.1280	6.1280	3.8131	3.8131	7.0248	7.0248	2.5245	2.5245	9.2022	8.6265	8.6265		1.7733	1.7733
H20	4.1531	5.1896	2.8247	6.4960	2.1963	7.7170	1.0989	5.1283	5.4289	3.1787	2.6327	6.5311	6.7666	3.1009	2.5465	8.6265	7.9461	7.7451	1.7733		1.7759
H21	4.1531	5.1896	2.8247	6.4960	2.1963	7.7170	1.0989	5.4289	5.1283	2.6327	3.1787	6.7666	6.5311	2.5465	3.1009	8.6265	7.7451	7.9461	1.7733	1.7759

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.013	O1	C2	H8	109.913
O1	C2	H9	109.913	O1	C3	C5	108.013
O1	C3	H10	109.913	O1	C3	H11	109.913
C2	O1	C3	114.077	C2	C4	C6	112.273
C2	C4	H12	108.528	C2	C4	H13	108.528
C3	C5	C7	112.273	C3	C5	H14	108.528
C3	C5	H15	108.528	C4	C2	H8	110.596
C4	C2	H9	110.596	C4	C6	H16	110.812
C4	C6	H17	111.328	C4	C6	H18	111.328
C5	C3	H10	110.596	C5	C3	H11	110.596
C5	C7	H19	110.812	C5	C7	H20	111.328
C5	C7	H21	111.328	C6	C4	H12	110.264
C6	C4	H13	110.264	C7	C5	H14	110.264
C7	C5	H15	110.264	H8	C2	H9	107.815
H10	C3	H11	107.815	H12	C4	H13	106.808
H14	C5	H15	106.808	H16	C6	H17	107.697
H16	C6	H18	107.697	H17	C6	H18	107.812
H19	C7	H20	107.697	H19	C7	H21	107.697
H20	C7	H21	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.323
2	C	-0.172
3	C	-0.172
4	C	-0.334
5	C	-0.334
6	C	-0.641
7	C	-0.641
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.195
13	H	0.195
14	H	0.195
15	H	0.195
16	H	0.208
17	H	0.192
18	H	0.192
19	H	0.208
20	H	0.192
21	H	0.192

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.482	1.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.150	0.000	0.000
y	0.000	-42.512	0.000
z	0.000	0.000	-46.415

Traceless
	x	y	z
x	-0.687	0.000	0.000
y	0.000	3.271	0.000
z	0.000	0.000	-2.584

Polar
3z²-r²	-5.168
x²-y²	-2.638
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.593	0.000	0.000
y	0.000	12.815	0.000
z	0.000	0.000	8.942

<r²> (average value of r²) Å²

<r²>	446.687
(<r²>)^1/2	21.135

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-312.244646
Energy at 298.15K	-312.260190
HF Energy	-312.244646
Nuclear repulsion energy	320.629850

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3029	16.75
2	A	3123	3002	101.44
3	A	3096	2976	7.11
4	A	3050	2932	8.50
5	A	3037	2919	10.68
6	A	3023	2906	0.09
7	A	2984	2869	130.92
8	A	1538	1479	4.17
9	A	1534	1475	11.68
10	A	1517	1458	6.90
11	A	1505	1446	0.60
12	A	1452	1396	2.11
13	A	1428	1373	5.55
14	A	1394	1340	0.02
15	A	1315	1264	0.81
16	A	1260	1211	0.02
17	A	1178	1132	0.76
18	A	1138	1094	5.60
19	A	1098	1055	6.47
20	A	946	910	0.83
21	A	912	877	10.93
22	A	898	863	6.66
23	A	754	725	0.08
24	A	469	451	0.10
25	A	327	314	0.40
26	A	256	246	0.89
27	A	158	152	0.21
28	A	107	103	0.08
29	A	37	36	0.00
30	B	3151	3028	73.88
31	B	3123	3002	55.45
32	B	3096	2976	39.03
33	B	3049	2931	117.77
34	B	3037	2920	104.12
35	B	3024	2907	76.02
36	B	2973	2858	13.07
37	B	1534	1474	13.30
38	B	1524	1465	2.17
39	B	1515	1456	18.62
40	B	1505	1446	10.22
41	B	1432	1377	24.13
42	B	1395	1341	1.05
43	B	1387	1333	34.54
44	B	1308	1257	2.45
45	B	1267	1217	6.97
46	B	1179	1134	2.57
47	B	1133	1089	38.36
48	B	1116	1073	58.99
49	B	1027	987	102.95
50	B	946	910	0.42
51	B	883	849	0.87
52	B	801	769	7.08
53	B	487	468	2.35
54	B	322	310	1.61
55	B	213	204	2.75
56	B	155	149	8.33
57	B	69	67	2.74

Unscaled Zero Point Vibrational Energy (zpe) 42668.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 41013.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ

A	B	C
0.17645	0.03570	0.03426

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.038	1.223	0.898
C3	-0.038	-1.223	0.898
C4	0.000	2.419	-0.059
C5	0.000	-2.419	-0.059
C6	-1.316	2.506	-0.857
C7	1.316	-2.506	-0.857
H8	-0.827	1.249	1.586
H9	0.960	1.239	1.507
H10	0.827	-1.249	1.586
H11	-0.960	-1.239	1.507
H12	0.851	2.336	-0.750
H13	0.148	3.337	0.529
H14	-0.851	-2.336	-0.750
H15	-0.148	-3.337	0.529
H16	-1.297	3.350	-1.559
H17	-1.476	1.584	-1.427
H18	-2.176	2.645	-0.186
H19	1.297	-3.350	-1.559
H20	1.476	-1.584	-1.427
H21	2.176	-2.645	-0.186

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4591	1.4591	2.4240	2.4240	2.9894	2.9894	2.1083	2.1040	2.1083	2.1040	2.6278	3.3678	2.6278	3.3678	3.9584	2.6511	3.4374	3.9584	2.6511	3.4374
C2	1.4591		2.4468	1.5321	3.7652	2.5621	4.3153	1.1057	1.1046	2.6846	2.7251	2.1478	2.1495	4.0209	4.5790	3.5139	2.7980	2.8464	5.3419	3.9183	4.5506
C3	1.4591	2.4468		3.7652	1.5321	4.3153	2.5621	2.6846	2.7251	1.1057	1.1046	4.0209	4.5790	2.1478	2.1495	5.3419	3.9183	4.5506	3.5139	2.7980	2.8464
C4	2.4240	1.5321	3.7652		4.8372	1.5422	5.1599	2.1812	2.1827	4.1042	4.0926	1.0987	1.1007	4.8789	5.7879	2.1911	2.1784	2.1915	6.1002	4.4802	5.5130
C5	2.4240	3.7652	1.5321	4.8372		5.1599	1.5422	4.1042	4.0926	2.1812	2.1827	4.8789	5.7879	1.0987	1.1007	6.1002	4.4802	5.5130	2.1911	2.1784	2.1915
C6	2.9894	2.5621	4.3153	1.5422	5.1599		5.6620	2.7913	3.5181	4.9669	4.4432	2.1764	2.1808	4.8656	6.1185	1.0978	1.0954	1.0993	6.4515	4.9854	6.2598
C7	2.9894	4.3153	2.5621	5.1599	1.5422	5.6620		4.9669	4.4432	2.7913	3.5181	4.8656	6.1185	2.1764	2.1808	6.4515	4.9854	6.2598	1.0978	1.0954	1.0993
H8	2.1083	1.1057	2.6846	2.1812	4.1042	2.7913	4.9669		1.7887	2.9964	2.4930	3.0741	2.5355	4.2789	4.7559	3.8117	3.1005	2.6289	5.9634	4.7341	5.2276
H9	2.1040	1.1046	2.7251	2.1827	4.0926	3.5181	4.4432	1.7887		2.4930	3.1346	2.5109	2.4536	4.5984	4.8090	4.3533	3.8286	3.8313	5.5293	4.1039	4.4080
H10	2.1083	2.6846	1.1057	4.1042	2.1812	4.9669	2.7913	2.9964	2.4930		1.7887	4.2789	4.7559	3.0741	2.5355	5.9634	4.7341	5.2276	3.8117	3.1005	2.6289
H11	2.1040	2.7251	1.1046	4.0926	2.1827	4.4432	3.5181	2.4930	3.1346	1.7887		4.5984	4.8090	2.5109	2.4536	5.5293	4.1039	4.4080	4.3533	3.8286	3.8313
H12	2.6278	2.1478	4.0209	1.0987	4.8789	2.1764	4.8656	3.0741	2.5109	4.2789	4.5984		1.7695	4.9716	5.9005	2.5094	2.5368	3.0940	5.7607	4.0270	5.1849
H13	3.3678	2.1495	4.5790	1.1007	5.7879	2.1808	6.1185	2.5355	2.4536	4.7559	4.8090	1.7695		5.9005	6.6815	2.5390	3.0877	2.5279	7.0997	5.4600	6.3575
H14	2.6278	4.0209	2.1478	4.8789	1.0987	4.8656	2.1764	4.2789	4.5984	3.0741	2.5109	4.9716	5.9005		1.7695	5.7607	4.0270	5.1849	2.5094	2.5368	3.0940
H15	3.3678	4.5790	2.1495	5.7879	1.1007	6.1185	2.1808	4.7559	4.8090	2.5355	2.4536	5.9005	6.6815	1.7695		7.0997	5.4600	6.3575	2.5390	3.0877	2.5279
H16	3.9584	3.5139	5.3419	2.1911	6.1002	1.0978	6.4515	3.8117	4.3533	5.9634	5.5293	2.5094	2.5390	5.7607	7.0997		1.7799	1.7761	7.1852	5.6618	7.0635
H17	2.6511	2.7980	3.9183	2.1784	4.4802	1.0954	4.9854	3.1005	3.8286	4.7341	4.1039	2.5368	3.0877	4.0270	5.4600	1.7799		1.7762	5.6618	4.3303	5.7239
H18	3.4374	2.8464	4.5506	2.1915	5.5130	1.0993	6.2598	2.6289	3.8313	5.2276	4.4080	3.0940	2.5279	5.1849	6.3575	1.7761	1.7762		7.0635	5.7239	6.8505
H19	3.9584	5.3419	3.5139	6.1002	2.1911	6.4515	1.0978	5.9634	5.5293	3.8117	4.3533	5.7607	7.0997	2.5094	2.5390	7.1852	5.6618	7.0635		1.7799	1.7761
H20	2.6511	3.9183	2.7980	4.4802	2.1784	4.9854	1.0954	4.7341	4.1039	3.1005	3.8286	4.0270	5.4600	2.5368	3.0877	5.6618	4.3303	5.7239	1.7799		1.7762
H21	3.4374	4.5506	2.8464	5.5130	2.1915	6.2598	1.0993	5.2276	4.4080	2.6289	3.8313	5.1849	6.3575	3.0940	2.5279	7.0635	5.7239	6.8505	1.7761	1.7762

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.237	O1	C2	H8	109.807
O1	C2	H9	109.524	O1	C3	C5	108.237
O1	C3	H10	109.807	O1	C3	H11	109.524
C2	O1	C3	113.949	C2	C4	C6	112.896
C2	C4	H12	108.329	C2	C4	H13	108.345
C3	C5	C7	112.896	C3	C5	H14	108.329
C3	C5	H15	108.345	C4	C2	H8	110.521
C4	C2	H9	110.701	C4	C6	H16	111.074
C4	C6	H17	110.214	C4	C6	H18	111.018
C5	C3	H10	110.521	C5	C3	H11	110.701
C5	C7	H19	111.074	C5	C7	H20	110.214
C5	C7	H21	111.018	C6	C4	H12	109.861
C6	C4	H13	110.091	C7	C5	H14	109.861
C7	C5	H15	110.091	H8	C2	H9	108.044
H10	C3	H11	108.044	H12	C4	H13	107.132
H14	C5	H15	107.132	H16	C6	H17	108.496
H16	C6	H18	107.874	H17	C6	H18	108.060
H19	C7	H20	108.496	H19	C7	H21	107.874
H20	C7	H21	108.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.336
2	C	-0.171
3	C	-0.171
4	C	-0.330
5	C	-0.330
6	C	-0.634
7	C	-0.634
8	H	0.159
9	H	0.175
10	H	0.159
11	H	0.175
12	H	0.194
13	H	0.169
14	H	0.194
15	H	0.169
16	H	0.195
17	H	0.229
18	H	0.183
19	H	0.195
20	H	0.229
21	H	0.183

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.513	1.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.134	0.602	0.000
y	0.602	-42.907	0.000
z	0.000	0.000	-44.591

Traceless
	x	y	z
x	-2.385	0.602	0.000
y	0.602	2.455	0.000
z	0.000	0.000	-0.070

Polar
3z²-r²	-0.140
x²-y²	-3.226
xy	0.602
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.157	-0.474	0.000
y	-0.474	11.546	0.000
z	0.000	0.000	9.278

<r²> (average value of r²) Å²

<r²>	353.772
(<r²>)^1/2	18.809

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)