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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-312.202906
Energy at 298.15K	-312.218383
HF Energy	-312.202906
Nuclear repulsion energy	314.417520

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3005	44.37
2	A₁	3059	2937	52.82
3	A₁	3044	2923	20.12
4	A₁	2969	2851	105.22
5	A₁	1531	1470	2.42
6	A₁	1507	1447	9.08
7	A₁	1495	1435	0.04
8	A₁	1452	1394	0.03
9	A₁	1414	1358	2.37
10	A₁	1336	1282	2.53
11	A₁	1176	1129	2.61
12	A₁	1074	1031	8.42
13	A₁	1014	974	19.25
14	A₁	926	889	7.34
15	A₁	432	415	0.59
16	A₁	318	306	0.38
17	A₁	104	100	0.20
18	A₂	3122	2998	0.00
19	A₂	3097	2974	0.00
20	A₂	2998	2878	0.00
21	A₂	1500	1441	0.00
22	A₂	1312	1260	0.00
23	A₂	1264	1214	0.00
24	A₂	1173	1126	0.00
25	A₂	896	860	0.00
26	A₂	763	733	0.00
27	A₂	231	222	0.00
28	A₂	134	129	0.00
29	A₂	76	73	0.00
30	B₁	3122	2998	120.90
31	B₁	3098	2974	4.24
32	B₁	2994	2874	111.12
33	B₁	1501	1441	18.27
34	B₁	1316	1264	0.93
35	B₁	1273	1222	3.70
36	B₁	1194	1146	4.59
37	B₁	908	872	3.26
38	B₁	766	735	3.56
39	B₁	234	225	0.34
40	B₁	156	150	6.25
41	B₁	57	55	0.31
42	B₂	3130	3005	21.90
43	B₂	3058	2936	2.50
44	B₂	3044	2923	47.48
45	B₂	2958	2840	14.87
46	B₂	1514	1453	11.49
47	B₂	1504	1444	0.21
48	B₂	1494	1434	2.41
49	B₂	1414	1357	2.53
50	B₂	1406	1350	39.60
51	B₂	1322	1270	9.47
52	B₂	1175	1128	246.41
53	B₂	1127	1082	2.33
54	B₂	1060	1017	0.09
55	B₂	902	866	2.35
56	B₂	514	494	4.93
57	B₂	251	241	0.75

Unscaled Zero Point Vibrational Energy (zpe) 42520.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40823.6 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 B3PW91/6-31+G**

A	B	C
0.45327	0.02648	0.02574

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.388
C2	0.000	1.180	-0.390
C3	0.000	-1.180	-0.390
C4	0.000	2.385	0.534
C5	0.000	-2.385	0.534
C6	0.000	3.706	-0.233
C7	0.000	-3.706	-0.233
H8	0.888	1.201	-1.046
H9	-0.888	1.201	-1.046
H10	-0.888	-1.201	-1.046
H11	0.888	-1.201	-1.046
H12	0.879	2.325	1.186
H13	-0.879	2.325	1.186
H14	-0.879	-2.325	1.186
H15	0.879	-2.325	1.186
H16	0.000	4.559	0.453
H17	-0.885	3.798	-0.874
H18	0.885	3.798	-0.874
H19	0.000	-4.559	0.453
H20	0.885	-3.798	-0.874
H21	-0.885	-3.798	-0.874

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		1.4130	1.4130	2.3899	2.3899	3.7578	3.7578	2.0705	2.0705	2.0705	2.0705	2.6109	2.6109	2.6109	2.6109	4.5592	4.0990	4.0990	4.5592	4.0990	4.0990
C2	1.4130		2.3593	1.5190	3.6829	2.5313	4.8883	1.1045	1.1045	2.6242	2.6242	2.1378	2.1378	3.9423	3.9423	3.4827	2.8061	2.8061	5.8000	5.0791	5.0791
C3	1.4130	2.3593		3.6829	1.5190	4.8883	2.5313	2.6242	2.6242	1.1045	1.1045	3.9423	3.9423	2.1378	2.1378	5.8000	5.0791	5.0791	3.4827	2.8061	2.8061
C4	2.3899	1.5190	3.6829		4.7708	1.5273	6.1396	2.1652	2.1652	4.0183	4.0183	1.0966	1.0966	4.8361	4.8361	2.1749	2.1820	2.1820	6.9447	6.4034	6.4034
C5	2.3899	3.6829	1.5190	4.7708		6.1396	1.5273	4.0183	4.0183	2.1652	2.1652	4.8361	4.8361	1.0966	1.0966	6.9447	6.4034	6.4034	2.1749	2.1820	2.1820
C6	3.7578	2.5313	4.8883	1.5273	6.1396		7.4122	2.7796	2.7796	5.0526	5.0526	2.1669	2.1669	6.2581	6.2581	1.0944	1.0962	1.0962	8.2933	7.5836	7.5836
C7	3.7578	4.8883	2.5313	6.1396	1.5273	7.4122		5.0526	5.0526	2.7796	2.7796	6.2581	6.2581	2.1669	2.1669	8.2933	7.5836	7.5836	1.0944	1.0962	1.0962
H8	2.0705	1.1045	2.6242	2.1652	4.0183	2.7796	5.0526		1.7769	2.9876	2.4018	2.4995	3.0614	4.5322	4.1733	3.7830	3.1496	2.6032	6.0175	5.0022	5.3072
H9	2.0705	1.1045	2.6242	2.1652	4.0183	2.7796	5.0526	1.7769		2.4018	2.9876	3.0614	2.4995	4.1733	4.5322	3.7830	2.6032	3.1496	6.0175	5.3072	5.0022
H10	2.0705	2.6242	1.1045	4.0183	2.1652	5.0526	2.7796	2.9876	2.4018		1.7769	4.5322	4.1733	2.4995	3.0614	6.0175	5.0022	5.3072	3.7830	3.1496	2.6032
H11	2.0705	2.6242	1.1045	4.0183	2.1652	5.0526	2.7796	2.4018	2.9876	1.7769		4.1733	4.5322	3.0614	2.4995	6.0175	5.3072	5.0022	3.7830	2.6032	3.1496
H12	2.6109	2.1378	3.9423	1.0966	4.8361	2.1669	6.2581	2.4995	3.0614	4.5322	4.1733		1.7584	4.9715	4.6502	2.5101	3.0865	2.5329	6.9784	6.4608	6.6972
H13	2.6109	2.1378	3.9423	1.0966	4.8361	2.1669	6.2581	3.0614	2.4995	4.1733	4.5322	1.7584		4.6502	4.9715	2.5101	2.5329	3.0865	6.9784	6.6972	6.4608
H14	2.6109	3.9423	2.1378	4.8361	1.0966	6.2581	2.1669	4.5322	4.1733	2.4995	3.0614	4.9715	4.6502		1.7584	6.9784	6.4608	6.6972	2.5101	3.0865	2.5329
H15	2.6109	3.9423	2.1378	4.8361	1.0966	6.2581	2.1669	4.1733	4.5322	3.0614	2.4995	4.6502	4.9715	1.7584		6.9784	6.6972	6.4608	2.5101	2.5329	3.0865
H16	4.5592	3.4827	5.8000	2.1749	6.9447	1.0944	8.2933	3.7830	3.7830	6.0175	6.0175	2.5101	2.5101	6.9784	6.9784		1.7667	1.7667	9.1176	8.5079	8.5079
H17	4.0990	2.8061	5.0791	2.1820	6.4034	1.0962	7.5836	3.1496	2.6032	5.0022	5.3072	3.0865	2.5329	6.4608	6.6972	1.7667		1.7692	8.5079	7.8001	7.5968
H18	4.0990	2.8061	5.0791	2.1820	6.4034	1.0962	7.5836	2.6032	3.1496	5.3072	5.0022	2.5329	3.0865	6.6972	6.4608	1.7667	1.7692		8.5079	7.5968	7.8001
H19	4.5592	5.8000	3.4827	6.9447	2.1749	8.2933	1.0944	6.0175	6.0175	3.7830	3.7830	6.9784	6.9784	2.5101	2.5101	9.1176	8.5079	8.5079		1.7667	1.7667
H20	4.0990	5.0791	2.8061	6.4034	2.1820	7.5836	1.0962	5.0022	5.3072	3.1496	2.6032	6.4608	6.6972	3.0865	2.5329	8.5079	7.8001	7.5968	1.7667		1.7692
H21	4.0990	5.0791	2.8061	6.4034	2.1820	7.5836	1.0962	5.3072	5.0022	2.6032	3.1496	6.6972	6.4608	2.5329	3.0865	8.5079	7.5968	7.8001	1.7667	1.7692

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	109.140	O1	C2	H8	110.055
O1	C2	H9	110.055	O1	C3	C5	109.140
O1	C3	H10	110.055	O1	C3	H11	110.055
C2	O1	C3	113.206	C2	C4	C6	112.391
C2	C4	H12	108.559	C2	C4	H13	108.559
C3	C5	C7	112.391	C3	C5	H14	108.559
C3	C5	H15	108.559	C4	C2	H8	110.239
C4	C2	H9	110.239	C4	C6	H16	111.034
C4	C6	H17	111.491	C4	C6	H18	111.491
C5	C3	H10	110.239	C5	C3	H11	110.239
C5	C7	H19	111.034	C5	C7	H20	111.491
C5	C7	H21	111.491	C6	C4	H12	110.269
C6	C4	H13	110.269	C7	C5	H14	110.269
C7	C5	H15	110.269	H8	C2	H9	107.096
H10	C3	H11	107.096	H12	C4	H13	106.602
H14	C5	H15	106.602	H16	C6	H17	107.509
H16	C6	H18	107.509	H17	C6	H18	107.604
H19	C7	H20	107.509	H19	C7	H21	107.509
H20	C7	H21	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.296
2	C	-0.212
3	C	-0.212
4	C	-0.080
5	C	-0.080
6	C	-0.640
7	C	-0.640
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.167
17	H	0.160
18	H	0.160
19	H	0.167
20	H	0.160
21	H	0.160

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	-1.023	1.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.112	0.000	0.000
y	0.000	-43.569	0.000
z	0.000	0.000	-47.630

Traceless
	x	y	z
x	-0.513	0.000	0.000
y	0.000	3.303	0.000
z	0.000	0.000	-2.789

Polar
3z²-r²	-5.579
x²-y²	-2.544
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	9.896	0.000	0.000
y	0.000	13.956	0.000
z	0.000	0.000	10.546

<r²> (average value of r²) Å²

<r²>	435.013
(<r²>)^1/2	20.857

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-312.202638
Energy at 298.15K	-312.218299
HF Energy	-312.202638
Nuclear repulsion energy	324.291279

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3019	9.33
2	A	3121	2997	55.03
3	A	3090	2967	11.91
4	A	3049	2928	0.67
5	A	3047	2926	14.72
6	A	3001	2882	6.42
7	A	2970	2851	113.74
8	A	1527	1466	4.12
9	A	1509	1449	5.53
10	A	1495	1435	6.36
11	A	1478	1419	0.88
12	A	1445	1387	2.54
13	A	1412	1355	2.49
14	A	1374	1319	0.17
15	A	1313	1260	3.26
16	A	1266	1216	0.13
17	A	1177	1130	7.56
18	A	1143	1098	9.10
19	A	1094	1050	8.37
20	A	961	922	8.79
21	A	921	884	7.64
22	A	906	870	0.25
23	A	750	721	0.14
24	A	480	461	0.07
25	A	329	316	0.25
26	A	266	256	0.52
27	A	166	159	0.08
28	A	109	104	0.07
29	A	45	43	0.00
30	B	3144	3018	45.23
31	B	3121	2997	33.98
32	B	3090	2967	27.44
33	B	3049	2927	54.31
34	B	3047	2926	80.26
35	B	2997	2877	104.88
36	B	2959	2841	16.00
37	B	1508	1448	2.52
38	B	1507	1447	11.95
39	B	1494	1434	13.79
40	B	1478	1419	5.93
41	B	1413	1356	15.30
42	B	1394	1338	31.20
43	B	1369	1314	17.38
44	B	1304	1252	3.97
45	B	1277	1226	7.18
46	B	1181	1134	90.93
47	B	1172	1125	99.34
48	B	1110	1066	14.44
49	B	1033	992	34.82
50	B	934	896	1.31
51	B	884	849	0.40
52	B	785	754	2.82
53	B	497	477	1.41
54	B	323	310	0.51
55	B	214	205	1.46
56	B	164	158	5.35
57	B	76	73	1.72

Unscaled Zero Point Vibrational Energy (zpe) 42554.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40856.5 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 B3PW91/6-31+G**

A	B	C
0.18015	0.03665	0.03481

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.112
C2	0.007	1.180	0.890
C3	-0.007	-1.180	0.890
C4	0.000	2.390	-0.029
C5	0.000	-2.390	-0.029
C6	-1.259	2.500	-0.886
C7	1.259	-2.500	-0.886
H8	-0.878	1.198	1.552
H9	0.901	1.198	1.538
H10	0.878	-1.198	1.552
H11	-0.901	-1.198	1.538
H12	0.889	2.345	-0.670
H13	0.109	3.286	0.597
H14	-0.889	-2.345	-0.670
H15	-0.109	-3.286	0.597
H16	-1.221	3.385	-1.530
H17	-1.373	1.620	-1.525
H18	-2.156	2.580	-0.262
H19	1.221	-3.385	-1.530
H20	1.373	-1.620	-1.525
H21	2.156	-2.580	-0.262

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		1.4135	1.4135	2.3945	2.3945	2.9719	2.9719	2.0684	2.0681	2.0684	2.0681	2.6268	3.3233	2.6268	3.3233	3.9558	2.6815	3.3834	3.9558	2.6815	3.3834
C2	1.4135		2.3601	1.5197	3.6867	2.5497	4.2741	1.1050	1.1036	2.6173	2.6260	2.1375	2.1288	3.9573	4.4771	3.4970	2.8164	2.8227	5.3080	3.9422	4.4819
C3	1.4135	2.3601		3.6867	1.5197	4.2741	2.5497	2.6173	2.6260	1.1050	1.1036	3.9573	4.4771	2.1375	2.1288	5.3080	3.9422	4.4819	3.4970	2.8164	2.8227
C4	2.3945	1.5197	3.6867		4.7806	1.5271	5.1222	2.1661	2.1648	4.0179	4.0172	1.0972	1.0979	4.8602	5.7117	2.1760	2.1720	2.1773	6.0912	4.4952	5.4231
C5	2.3945	3.6867	1.5197	4.7806		5.1222	1.5271	4.0179	4.0172	2.1661	2.1648	4.8602	5.7117	1.0972	1.0979	6.0912	4.4952	5.4231	2.1760	2.1720	2.1773
C6	2.9719	2.5497	4.2741	1.5271	5.1222		5.5983	2.7905	3.4977	4.9179	4.4360	2.1644	2.1654	4.8637	6.0828	1.0950	1.0936	1.0965	6.4189	4.9304	6.1533
C7	2.9719	4.2741	2.5497	5.1222	1.5271	5.5983		4.9179	4.4360	2.7905	3.4977	4.8637	6.0828	2.1644	2.1654	6.4189	4.9304	6.1533	1.0950	1.0936	1.0965
H8	2.0684	1.1050	2.6173	2.1661	4.0179	2.7905	4.9179		1.7787	2.9702	2.3956	3.0619	2.4996	4.1815	4.6483	3.7950	3.1452	2.6144	5.9084	4.7408	5.1740
H9	2.0681	1.1036	2.6260	2.1648	4.0172	3.4977	4.4360	1.7787		2.3956	2.9971	2.4876	2.4232	4.5414	4.6913	4.3240	3.8376	3.8071	5.5242	4.1884	4.3689
H10	2.0684	2.6173	1.1050	4.0179	2.1661	4.9179	2.7905	2.9702	2.3956		1.7787	4.1815	4.6483	3.0619	2.4996	5.9084	4.7408	5.1740	3.7950	3.1452	2.6144
H11	2.0681	2.6260	1.1036	4.0172	2.1648	4.4360	3.4977	2.3956	2.9971	1.7787		4.5414	4.6913	2.4876	2.4232	5.5242	4.1884	4.3689	4.3240	3.8376	3.8071
H12	2.6268	2.1375	3.9573	1.0972	4.8602	2.1644	4.8637	3.0619	2.4876	4.1815	4.5414		1.7602	5.0153	5.8571	2.5053	2.5247	3.0819	5.8037	4.0846	5.1016
H13	3.3233	2.1288	4.4771	1.0979	5.7117	2.1654	6.0828	2.4996	2.4232	4.6483	4.6913	1.7602		5.8571	6.5756	2.5107	3.0783	2.5238	7.0898	5.4925	6.2721
H14	2.6268	3.9573	2.1375	4.8602	1.0972	4.8637	2.1644	4.1815	4.5414	3.0619	2.4876	5.0153	5.8571		1.7602	5.8037	4.0846	5.1016	2.5053	2.5247	3.0819
H15	3.3233	4.4771	2.1288	5.7117	1.0979	6.0828	2.1654	4.6483	4.6913	2.4996	2.4232	5.8571	6.5756	1.7602		7.0898	5.4925	6.2721	2.5107	3.0783	2.5238
H16	3.9558	3.4970	5.3080	2.1760	6.0912	1.0950	6.4189	3.7950	4.3240	5.9084	5.5242	2.5053	2.5107	5.8037	7.0898		1.7719	1.7696	7.1976	5.6375	6.9716
H17	2.6815	2.8164	3.9422	2.1720	4.4952	1.0936	4.9304	3.1452	3.8376	4.7408	4.1884	2.5247	3.0783	4.0846	5.4925	1.7719		1.7698	5.6375	4.2469	5.6296
H18	3.3834	2.8227	4.4819	2.1773	5.4231	1.0965	6.1533	2.6144	3.8071	5.1740	4.3689	3.0819	2.5238	5.1016	6.2721	1.7696	1.7698		6.9716	5.6296	6.7253
H19	3.9558	5.3080	3.4970	6.0912	2.1760	6.4189	1.0950	5.9084	5.5242	3.7950	4.3240	5.8037	7.0898	2.5053	2.5107	7.1976	5.6375	6.9716		1.7719	1.7696
H20	2.6815	3.9422	2.8164	4.4952	2.1720	4.9304	1.0936	4.7408	4.1884	3.1452	3.8376	4.0846	5.4925	2.5247	3.0783	5.6375	4.2469	5.6296	1.7719		1.7698
H21	3.3834	4.4819	2.8227	5.4231	2.1773	6.1533	1.0965	5.1740	4.3689	2.6144	3.8071	5.1016	6.2721	3.0819	2.5238	6.9716	5.6296	6.7253	1.7696	1.7698

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	109.386	O1	C2	H8	109.822
O1	C2	H9	109.883	O1	C3	C5	109.386
O1	C3	H10	109.822	O1	C3	H11	109.883
C2	O1	C3	113.200	C2	C4	C6	113.620
C2	C4	H12	108.456	C2	C4	H13	107.738
C3	C5	C7	113.620	C3	C5	H14	108.456
C3	C5	H15	107.738	C4	C2	H8	110.228
C4	C2	H9	110.214	C4	C6	H16	111.100
C4	C6	H17	110.868	C4	C6	H18	111.110
C5	C3	H10	110.228	C5	C3	H11	110.214
C5	C7	H19	111.100	C5	C7	H20	110.868
C5	C7	H21	111.110	C6	C4	H12	110.051
C6	C4	H13	110.088	C7	C5	H14	110.051
C7	C5	H15	110.088	H8	C2	H9	107.285
H10	C3	H11	107.285	H12	C4	H13	106.621
H14	C5	H15	106.621	H16	C6	H17	108.109
H16	C6	H18	107.692	H17	C6	H18	107.818
H19	C7	H20	108.109	H19	C7	H21	107.692
H20	C7	H21	107.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.292
2	C	-0.081
3	C	-0.081
4	C	-0.305
5	C	-0.305
6	C	-0.544
7	C	-0.544
8	H	0.128
9	H	0.130
10	H	0.128
11	H	0.130
12	H	0.169
13	H	0.154
14	H	0.169
15	H	0.154
16	H	0.158
17	H	0.182
18	H	0.155
19	H	0.158
20	H	0.182
21	H	0.155

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	1.052	1.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.114	0.356	0.000
y	0.356	-43.940	0.000
z	0.000	0.000	-46.073

Traceless
	x	y	z
x	-2.107	0.356	0.000
y	0.356	2.653	0.000
z	0.000	0.000	-0.546

Polar
3z²-r²	-1.092
x²-y²	-3.174
xy	0.356
xz	0.000
yz	0.000

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

	x	y	z
x	10.664	-0.498	0.000
y	-0.498	12.771	0.000
z	0.000	0.000	10.862

<r²> (average value of r²) Å²

<r²>	348.156
(<r²>)^1/2	18.659

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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