CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-312.234744
Energy at 298.15K	-312.250038
HF Energy	-312.234744
Nuclear repulsion energy	311.790063

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3016	3007	51.59
2	A₁	2960	2951	69.87
3	A₁	2954	2945	4.14
4	A₁	2870	2862	100.15
5	A₁	1495	1491	1.79
6	A₁	1474	1470	5.13
7	A₁	1461	1457	0.00
8	A₁	1406	1402	1.09
9	A₁	1377	1373	2.66
10	A₁	1307	1303	0.76
11	A₁	1131	1127	1.05
12	A₁	1011	1008	4.10
13	A₁	937	934	21.10
14	A₁	897	894	4.89
15	A₁	420	419	0.54
16	A₁	306	305	0.29
17	A₁	102	101	0.14
18	A₂	3009	3000	0.00
19	A₂	2981	2972	0.00
20	A₂	2882	2874	0.00
21	A₂	1467	1463	0.00
22	A₂	1283	1279	0.00
23	A₂	1232	1228	0.00
24	A₂	1143	1140	0.00
25	A₂	879	877	0.00
26	A₂	750	748	0.00
27	A₂	223	222	0.00
28	A₂	134	134	0.00
29	A₂	74	74	0.00
30	B₁	3009	3000	135.20
31	B₁	2982	2973	8.05
32	B₁	2879	2871	114.22
33	B₁	1467	1463	12.02
34	B₁	1285	1282	0.71
35	B₁	1237	1234	2.26
36	B₁	1165	1162	4.57
37	B₁	890	888	2.67
38	B₁	752	750	3.14
39	B₁	224	223	0.19
40	B₁	147	147	4.57
41	B₁	55	55	0.23
42	B₂	3016	3007	24.83
43	B₂	2959	2950	13.68
44	B₂	2953	2944	33.71
45	B₂	2858	2849	18.02
46	B₂	1483	1479	6.11
47	B₂	1470	1465	0.03
48	B₂	1459	1455	3.71
49	B₂	1381	1377	6.03
50	B₂	1356	1352	19.70
51	B₂	1294	1290	14.17
52	B₂	1089	1086	2.85
53	B₂	1061	1058	249.91
54	B₂	1002	999	0.23
55	B₂	868	866	1.21
56	B₂	496	495	4.40
57	B₂	245	245	0.54

Unscaled Zero Point Vibrational Energy (zpe) 41133.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 41010.4 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 BLYP/cc-pVTZ

A	B	C
0.44981	0.02594	0.02523

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.385
C2	0.000	1.198	-0.402
C3	0.000	-1.198	-0.402
C4	0.000	2.407	0.536
C5	0.000	-2.407	0.536
C6	0.000	3.745	-0.224
C7	0.000	-3.745	-0.224
H8	0.890	1.219	-1.059
H9	-0.890	1.219	-1.059
H10	-0.890	-1.219	-1.059
H11	0.890	-1.219	-1.059
H12	0.881	2.342	1.189
H13	-0.881	2.342	1.189
H14	-0.881	-2.342	1.189
H15	0.881	-2.342	1.189
H16	0.000	4.592	0.473
H17	-0.886	3.844	-0.865
H18	0.886	3.844	-0.865
H19	0.000	-4.592	0.473
H20	0.886	-3.844	-0.865
H21	-0.886	-3.844	-0.865

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		1.4335	1.4335	2.4113	2.4113	3.7945	3.7945	2.0892	2.0892	2.0892	2.0892	2.6280	2.6280	2.6280	2.6280	4.5924	4.1382	4.1382	4.5924	4.1382	4.1382
C2	1.4335		2.3958	1.5297	3.7245	2.5536	4.9464	1.1067	1.1067	2.6581	2.6581	2.1483	2.1483	3.9796	3.9796	3.5048	2.8287	2.8287	5.8553	5.1401	5.1401
C3	1.4335	2.3958		3.7245	1.5297	4.9464	2.5536	2.6581	2.6581	1.1067	1.1067	3.9796	3.9796	2.1483	2.1483	5.8553	5.1401	5.1401	3.5048	2.8287	2.8287
C4	2.4113	1.5297	3.7245		4.8132	1.5392	6.1986	2.1785	2.1785	4.0596	4.0596	1.0985	1.0985	4.8735	4.8735	2.1859	2.1938	2.1938	6.9984	6.4666	6.4666
C5	2.4113	3.7245	1.5297	4.8132		6.1986	1.5392	4.0596	4.0596	2.1785	2.1785	4.8735	4.8735	1.0985	1.0985	6.9984	6.4666	6.4666	2.1859	2.1938	2.1938
C6	3.7945	2.5536	4.9464	1.5392	6.1986		7.4906	2.8058	2.8058	5.1122	5.1122	2.1774	2.1774	6.3108	6.3108	1.0965	1.0982	1.0982	8.3660	7.6677	7.6677
C7	3.7945	4.9464	2.5536	6.1986	1.5392	7.4906		5.1122	5.1122	2.8058	2.8058	6.3108	6.3108	2.1774	2.1774	8.3660	7.6677	7.6677	1.0965	1.0982	1.0982
H8	2.0892	1.1067	2.6581	2.1785	4.0596	2.8058	5.1122		1.7808	3.0191	2.4380	2.5126	3.0742	4.5683	4.2110	3.8099	3.1758	2.6322	6.0748	5.0667	5.3692
H9	2.0892	1.1067	2.6581	2.1785	4.0596	2.8058	5.1122	1.7808		2.4380	3.0191	3.0742	2.5126	4.2110	4.5683	3.8099	2.6322	3.1758	6.0748	5.3692	5.0667
H10	2.0892	2.6581	1.1067	4.0596	2.1785	5.1122	2.8058	3.0191	2.4380		1.7808	4.5683	4.2110	2.5126	3.0742	6.0748	5.0667	5.3692	3.8099	3.1758	2.6322
H11	2.0892	2.6581	1.1067	4.0596	2.1785	5.1122	2.8058	2.4380	3.0191	1.7808		4.2110	4.5683	3.0742	2.5126	6.0748	5.3692	5.0667	3.8099	2.6322	3.1758
H12	2.6280	2.1483	3.9796	1.0985	4.8735	2.1774	6.3108	2.5126	3.0742	4.5683	4.2110		1.7618	5.0043	4.6839	2.5196	3.0977	2.5442	7.0258	6.5179	6.7532
H13	2.6280	2.1483	3.9796	1.0985	4.8735	2.1774	6.3108	3.0742	2.5126	4.2110	4.5683	1.7618		4.6839	5.0043	2.5196	2.5442	3.0977	7.0258	6.7532	6.5179
H14	2.6280	3.9796	2.1483	4.8735	1.0985	6.3108	2.1774	4.5683	4.2110	2.5126	3.0742	5.0043	4.6839		1.7618	7.0258	6.5179	6.7532	2.5196	3.0977	2.5442
H15	2.6280	3.9796	2.1483	4.8735	1.0985	6.3108	2.1774	4.2110	4.5683	3.0742	2.5126	4.6839	5.0043	1.7618		7.0258	6.7532	6.5179	2.5196	2.5442	3.0977
H16	4.5924	3.5048	5.8553	2.1859	6.9984	1.0965	8.3660	3.8099	3.8099	6.0748	6.0748	2.5196	2.5196	7.0258	7.0258		1.7705	1.7705	9.1832	8.5869	8.5869
H17	4.1382	2.8287	5.1401	2.1938	6.4666	1.0982	7.6677	3.1758	2.6322	5.0667	5.3692	3.0977	2.5442	6.5179	6.7532	1.7705		1.7727	8.5869	7.8898	7.6880
H18	4.1382	2.8287	5.1401	2.1938	6.4666	1.0982	7.6677	2.6322	3.1758	5.3692	5.0667	2.5442	3.0977	6.7532	6.5179	1.7705	1.7727		8.5869	7.6880	7.8898
H19	4.5924	5.8553	3.5048	6.9984	2.1859	8.3660	1.0965	6.0748	6.0748	3.8099	3.8099	7.0258	7.0258	2.5196	2.5196	9.1832	8.5869	8.5869		1.7705	1.7705
H20	4.1382	5.1401	2.8287	6.4666	2.1938	7.6677	1.0982	5.0667	5.3692	3.1758	2.6322	6.5179	6.7532	3.0977	2.5442	8.5869	7.8898	7.6880	1.7705		1.7727
H21	4.1382	5.1401	2.8287	6.4666	2.1938	7.6677	1.0982	5.3692	5.0667	2.6322	3.1758	6.7532	6.5179	2.5442	3.0977	8.5869	7.6880	7.8898	1.7705	1.7727

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	108.883	O1	C2	H8	109.995
O1	C2	H9	109.995	O1	C3	C5	108.883
O1	C3	H10	109.995	O1	C3	H11	109.995
C2	O1	C3	113.369	C2	C4	C6	112.630
C2	C4	H12	108.539	C2	C4	H13	108.539
C3	C5	C7	112.630	C3	C5	H14	108.539
C3	C5	H15	108.539	C4	C2	H8	110.413
C4	C2	H9	110.413	C4	C6	H16	110.947
C4	C6	H17	111.476	C4	C6	H18	111.476
C5	C3	H10	110.413	C5	C3	H11	110.413
C5	C7	H19	110.947	C5	C7	H20	111.476
C5	C7	H21	111.476	C6	C4	H12	110.156
C6	C4	H13	110.156	C7	C5	H14	110.156
C7	C5	H15	110.156	H8	C2	H9	107.133
H10	C3	H11	107.133	H12	C4	H13	106.621
H14	C5	H15	106.621	H16	C6	H17	107.557
H16	C6	H18	107.557	H17	C6	H18	107.633
H19	C7	H20	107.557	H19	C7	H21	107.557
H20	C7	H21	107.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.288
2	C	0.065
3	C	0.065
4	C	-0.126
5	C	-0.126
6	C	-0.291
7	C	-0.291
8	H	0.038
9	H	0.038
10	H	0.038
11	H	0.038
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.093
17	H	0.084
18	H	0.084
19	H	0.093
20	H	0.084
21	H	0.084

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	-0.836	0.836
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.005	0.000	0.000
y	0.000	-45.005	0.000
z	0.000	0.000	-48.352

Traceless
	x	y	z
x	-0.327	0.000	0.000
y	0.000	2.674	0.000
z	0.000	0.000	-2.347

Polar
3z²-r²	-4.694
x²-y²	-2.000
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	10.578	0.000	0.000
y	0.000	15.855	0.000
z	0.000	0.000	11.201

<r²> (average value of r²) Å²

<r²>	443.590
(<r²>)^1/2	21.062

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-312.235026
Energy at 298.15K	-312.250503
HF Energy	-312.235026
Nuclear repulsion energy	321.391499

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3032	3022	12.47
2	A	3009	3000	61.45
3	A	2976	2967	11.14
4	A	2957	2948	7.75
5	A	2951	2942	7.36
6	A	2890	2881	20.09
7	A	2871	2862	94.35
8	A	1488	1484	2.37
9	A	1476	1472	3.65
10	A	1463	1458	5.03
11	A	1446	1442	0.54
12	A	1402	1398	5.13
13	A	1372	1368	0.24
14	A	1343	1339	1.10
15	A	1280	1276	1.89
16	A	1230	1226	0.00
17	A	1142	1139	3.60
18	A	1105	1101	6.55
19	A	1032	1029	5.62
20	A	915	912	3.36
21	A	894	892	13.97
22	A	862	860	0.54
23	A	731	729	0.81
24	A	463	462	0.10
25	A	320	319	0.23
26	A	256	255	0.54
27	A	162	162	0.06
28	A	107	107	0.03
29	A	43	43	0.00
30	B	3031	3022	50.75
31	B	3009	3000	36.59
32	B	2976	2967	41.77
33	B	2957	2948	48.55
34	B	2950	2942	69.26
35	B	2886	2877	108.15
36	B	2860	2851	22.26
37	B	1475	1471	6.12
38	B	1472	1467	3.48
39	B	1461	1457	9.18
40	B	1446	1441	3.52
41	B	1377	1373	9.33
42	B	1346	1342	18.10
43	B	1340	1336	25.23
44	B	1271	1267	1.00
45	B	1237	1233	5.41
46	B	1145	1142	2.66
47	B	1089	1085	44.48
48	B	1053	1050	125.13
49	B	984	981	69.53
50	B	912	909	0.75
51	B	840	837	0.21
52	B	768	765	1.37
53	B	483	482	1.23
54	B	316	315	0.48
55	B	209	208	1.51
56	B	158	157	3.66
57	B	72	72	1.25

Unscaled Zero Point Vibrational Energy (zpe) 41170.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 41046.5 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 BLYP/cc-pVTZ

A	B	C
0.17861	0.03571	0.03405

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.105
C2	0.014	1.198	0.894
C3	-0.014	-1.198	0.894
C4	0.000	2.414	-0.036
C5	0.000	-2.414	-0.036
C6	-1.281	2.537	-0.880
C7	1.281	-2.537	-0.880
H8	-0.868	1.216	1.564
H9	0.915	1.214	1.534
H10	0.868	-1.216	1.564
H11	-0.915	-1.214	1.534
H12	0.879	2.359	-0.693
H13	0.128	3.312	0.587
H14	-0.879	-2.359	-0.693
H15	-0.128	-3.312	0.587
H16	-1.241	3.419	-1.531
H17	-1.419	1.653	-1.512
H18	-2.168	2.635	-0.239
H19	1.241	-3.419	-1.531
H20	1.419	-1.653	-1.512
H21	2.168	-2.635	-0.239

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		1.4350	1.4350	2.4181	2.4181	3.0081	3.0081	2.0878	2.0865	2.0878	2.0865	2.6408	3.3493	2.6408	3.3493	3.9882	2.7131	3.4301	3.9882	2.7131	3.4301
C2	1.4350		2.3971	1.5303	3.7302	2.5720	4.3254	1.1070	1.1055	2.6468	2.6632	2.1480	2.1388	3.9962	4.5231	3.5193	2.8368	2.8478	5.3581	3.9870	4.5416
C3	1.4350	2.3971		3.7302	1.5303	4.3254	2.5720	2.6468	2.6632	1.1070	1.1055	3.9962	4.5231	2.1480	2.1388	5.3581	3.9870	4.5416	3.5193	2.8368	2.8478
C4	2.4181	1.5303	3.7302		4.8281	1.5393	5.1836	2.1788	2.1772	4.0601	4.0577	1.0991	1.0999	4.8976	5.7612	2.1878	2.1845	2.1891	6.1483	4.5537	5.4991
C5	2.4181	3.7302	1.5303	4.8281		5.1836	1.5393	4.0601	4.0577	2.1788	2.1772	4.8976	5.7612	1.0991	1.0999	6.1483	4.5537	5.4991	2.1878	2.1845	2.1891
C6	3.0081	2.5720	4.3254	1.5393	5.1836		5.6847	2.8088	3.5213	4.9671	4.4759	2.1760	2.1764	4.9162	6.1395	1.0971	1.0953	1.0986	6.5009	5.0251	6.2502
C7	3.0081	4.3254	2.5720	5.1836	1.5393	5.6847		4.9671	4.4759	2.8088	3.5213	4.9162	6.1395	2.1760	2.1764	6.5009	5.0251	6.2502	1.0971	1.0953	1.0986
H8	2.0878	1.1070	2.6468	2.1788	4.0601	2.8088	4.9671		1.7827	2.9868	2.4304	3.0742	2.5182	4.2271	4.6904	3.8176	3.1551	2.6380	5.9585	4.7873	5.2247
H9	2.0865	1.1055	2.6632	2.1772	4.0577	3.5213	4.4759	1.7827		2.4304	3.0405	2.5039	2.4325	4.5765	4.7404	4.3478	3.8622	3.8302	5.5650	4.2134	4.4199
H10	2.0878	2.6468	1.1070	4.0601	2.1788	4.9671	2.8088	2.9868	2.4304		1.7827	4.2271	4.6904	3.0742	2.5182	5.9585	4.7873	5.2247	3.8176	3.1551	2.6380
H11	2.0865	2.6632	1.1055	4.0577	2.1772	4.4759	3.5213	2.4304	3.0405	1.7827		4.5765	4.7404	2.5039	2.4325	5.5650	4.2134	4.4199	4.3478	3.8622	3.8302
H12	2.6408	2.1480	3.9962	1.0991	4.8976	2.1760	4.9162	3.0742	2.5039	4.2271	4.5765		1.7633	5.0351	5.9001	2.5143	2.5403	3.0936	5.8497	4.1304	5.1779
H13	3.3493	2.1388	4.5231	1.0999	5.7612	2.1764	6.1395	2.5182	2.4325	4.6904	4.7404	1.7633		5.9001	6.6289	2.5239	3.0901	2.5325	7.1435	5.5429	6.3416
H14	2.6408	3.9962	2.1480	4.8976	1.0991	4.9162	2.1760	4.2271	4.5765	3.0742	2.5039	5.0351	5.9001		1.7633	5.8497	4.1304	5.1779	2.5143	2.5403	3.0936
H15	3.3493	4.5231	2.1388	5.7612	1.0999	6.1395	2.1764	4.6904	4.7404	2.5182	2.4325	5.9001	6.6289	1.7633		7.1435	5.5429	6.3416	2.5239	3.0901	2.5325
H16	3.9882	3.5193	5.3581	2.1878	6.1483	1.0971	6.5009	3.8176	4.3478	5.9585	5.5650	2.5143	2.5239	5.8497	7.1435		1.7750	1.7730	7.2745	5.7275	7.0673
H17	2.7131	2.8368	3.9870	2.1845	4.5537	1.0953	5.0251	3.1551	3.8622	4.7873	4.2134	2.5403	3.0901	4.1304	5.5429	1.7750		1.7733	5.7275	4.3578	5.7343
H18	3.4301	2.8478	4.5416	2.1891	5.4991	1.0986	6.2502	2.6380	3.8302	5.2247	4.4199	3.0936	2.5325	5.1779	6.3416	1.7730	1.7733		7.0673	5.7343	6.8255
H19	3.9882	5.3581	3.5193	6.1483	2.1878	6.5009	1.0971	5.9585	5.5650	3.8176	4.3478	5.8497	7.1435	2.5143	2.5239	7.2745	5.7275	7.0673		1.7750	1.7730
H20	2.7131	3.9870	2.8368	4.5537	2.1845	5.0251	1.0953	4.7873	4.2134	3.1551	3.8622	4.1304	5.5429	2.5403	3.0901	5.7275	4.3578	5.7343	1.7750		1.7733
H21	3.4301	4.5416	2.8478	5.4991	2.1891	6.2502	1.0986	5.2247	4.4199	2.6380	3.8302	5.1779	6.3416	3.0936	2.5325	7.0673	5.7343	6.8255	1.7730	1.7733

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	109.223	O1	C2	H8	109.761
O1	C2	H9	109.751	O1	C3	C5	109.223
O1	C3	H10	109.761	O1	C3	H11	109.751
C2	O1	C3	113.276	C2	C4	C6	113.833
C2	C4	H12	108.436	C2	C4	H13	107.684
C3	C5	C7	113.833	C3	C5	H14	108.436
C3	C5	H15	107.684	C4	C2	H8	110.383
C4	C2	H9	110.336	C4	C6	H16	111.056
C4	C6	H17	110.902	C4	C6	H18	111.072
C5	C3	H10	110.383	C5	C3	H11	110.336
C5	C7	H19	111.056	C5	C7	H20	110.902
C5	C7	H21	111.072	C6	C4	H12	110.003
C6	C4	H13	109.988	C7	C5	H14	110.003
C7	C5	H15	109.988	H8	C2	H9	107.368
H10	C3	H11	107.368	H12	C4	H13	106.619
H14	C5	H15	106.619	H16	C6	H17	108.113
H16	C6	H18	107.704	H17	C6	H18	107.851
H19	C7	H20	108.113	H19	C7	H21	107.704
H20	C7	H21	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.303
2	C	0.055
3	C	0.055
4	C	-0.124
5	C	-0.124
6	C	-0.279
7	C	-0.279
8	H	0.039
9	H	0.051
10	H	0.039
11	H	0.051
12	H	0.077
13	H	0.072
14	H	0.077
15	H	0.072
16	H	0.085
17	H	0.099
18	H	0.077
19	H	0.085
20	H	0.099
21	H	0.077

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	0.928	0.928
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.065	0.415	0.000
y	0.415	-45.015	0.000
z	0.000	0.000	-47.071

Traceless
	x	y	z
x	-2.021	0.415	0.000
y	0.415	2.553	0.000
z	0.000	0.000	-0.531

Polar
3z²-r²	-1.063
x²-y²	-3.049
xy	0.415
xz	0.000
yz	0.000

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

	x	y	z
x	11.444	-0.662	0.000
y	-0.662	14.131	0.000
z	0.000	0.000	11.645

<r²> (average value of r²) Å²

<r²>	355.877
(<r²>)^1/2	18.865

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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