CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-311.869686
Energy at 298.15K	-311.885217
HF Energy	-311.869686
Nuclear repulsion energy	323.214900

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3052	2.13
2	A	3049	3031	50.38
3	A	3011	2993	14.42
4	A	2971	2954	4.51
5	A	2970	2953	3.91
6	A	2900	2883	9.85
7	A	2869	2852	101.33
8	A	1452	1444	3.12
9	A	1434	1425	3.41
10	A	1415	1407	6.65
11	A	1399	1391	2.05
12	A	1381	1373	2.57
13	A	1343	1336	2.63
14	A	1312	1305	0.76
15	A	1262	1255	2.58
16	A	1210	1203	0.39
17	A	1132	1125	5.59
18	A	1099	1093	6.90
19	A	1066	1060	9.31
20	A	924	919	6.76
21	A	892	887	6.33
22	A	883	878	1.46
23	A	729	725	0.34
24	A	468	465	0.18
25	A	326	324	0.33
26	A	264	262	0.65
27	A	164	163	0.02
28	A	114	113	0.00
29	A	48	48	0.00
30	B	3069	3051	41.95
31	B	3049	3031	18.87
32	B	3011	2993	24.28
33	B	2971	2954	41.55
34	B	2970	2953	73.96
35	B	2893	2876	119.09
36	B	2856	2840	20.70
37	B	1432	1424	4.23
38	B	1429	1420	8.48
39	B	1414	1406	7.46
40	B	1399	1391	3.97
41	B	1344	1336	11.89
42	B	1331	1323	25.95
43	B	1304	1297	29.32
44	B	1252	1245	2.26
45	B	1216	1208	5.74
46	B	1137	1130	61.09
47	B	1123	1116	124.14
48	B	1078	1072	9.04
49	B	999	994	49.40
50	B	897	892	0.77
51	B	871	866	0.46
52	B	760	756	3.38
53	B	483	481	1.02
54	B	316	314	0.58
55	B	218	217	2.59
56	B	168	167	2.88
57	B	74	74	1.00

Unscaled Zero Point Vibrational Energy (zpe) 41108.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 40870.1 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.17758	0.03674	0.03507

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.032	1.184	0.890
C3	-0.032	-1.184	0.890
C4	0.000	2.392	-0.040
C5	0.000	-2.392	-0.040
C6	-1.281	2.475	-0.873
C7	1.281	-2.475	-0.873
H8	-0.846	1.207	1.588
H9	0.952	1.200	1.528
H10	0.846	-1.207	1.588
H11	-0.952	-1.200	1.528
H12	0.887	2.340	-0.708
H13	0.124	3.307	0.579
H14	-0.887	-2.340	-0.708
H15	-0.124	-3.307	0.579
H16	-1.258	3.336	-1.572
H17	-1.417	1.550	-1.466
H18	-2.175	2.592	-0.224
H19	1.258	-3.336	-1.572
H20	1.417	-1.550	-1.466
H21	2.175	-2.592	-0.224

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		1.4222	1.4222	2.3961	2.3961	2.9534	2.9534	2.0919	2.0921	2.0919	2.0921	2.6302	3.3430	2.6302	3.3430	3.9386	2.6215	3.3995	3.9386	2.6215	3.3995
C2	1.4222		2.3685	1.5250	3.6948	2.5501	4.2499	1.1212	1.1193	2.6197	2.6566	2.1497	2.1474	3.9765	4.5038	3.5150	2.7906	2.8455	5.2906	3.8660	4.4826
C3	1.4222	2.3685		3.6948	1.5250	4.2499	2.5501	2.6197	2.6566	1.1212	1.1193	3.9765	4.5038	2.1497	2.1474	5.2906	3.8660	4.4826	3.5150	2.7906	2.8455
C4	2.3961	1.5250	3.6948		4.7838	1.5309	5.1017	2.1838	2.1869	4.0389	4.0332	1.1117	1.1114	4.8602	5.7333	2.1954	2.1801	2.1922	6.0609	4.4250	5.4410
C5	2.3961	3.6948	1.5250	4.7838		5.1017	1.5309	4.0389	4.0332	2.1838	2.1869	4.8602	5.7333	1.1117	1.1114	6.0609	4.4250	5.4410	2.1954	2.1801	2.1922
C6	2.9534	2.5501	4.2499	1.5309	5.1017		5.5748	2.8028	3.5181	4.9130	4.4027	2.1791	2.1854	4.8341	6.0730	1.1084	1.1077	1.1107	6.3799	4.8822	6.1682
C7	2.9534	4.2499	2.5501	5.1017	1.5309	5.5748		4.9130	4.4027	2.8028	3.5181	4.8341	6.0730	2.1791	2.1854	6.3799	4.8822	6.1682	1.1084	1.1077	1.1107
H8	2.0919	1.1212	2.6197	2.1838	4.0389	2.8028	4.9130		1.7988	2.9471	2.4099	3.0912	2.5234	4.2243	4.6803	3.8320	3.1258	2.6401	5.9194	4.6953	5.1807
H9	2.0921	1.1193	2.6566	2.1869	4.0332	3.5181	4.4027	1.7988		2.4099	3.0638	2.5096	2.4537	4.5727	4.7295	4.3644	3.8338	3.8451	5.5023	4.0918	4.3529
H10	2.0919	2.6197	1.1212	4.0389	2.1838	4.9130	2.8028	2.9471	2.4099		1.7988	4.2243	4.6803	3.0912	2.5234	5.9194	4.6953	5.1807	3.8320	3.1258	2.6401
H11	2.0921	2.6566	1.1193	4.0332	2.1869	4.4027	3.5181	2.4099	3.0638	1.7988		4.5727	4.7295	2.5096	2.4537	5.5023	4.0918	4.3529	4.3644	3.8338	3.8451
H12	2.6302	2.1497	3.9765	1.1117	4.8602	2.1791	4.8341	3.0912	2.5096	4.2243	4.5727		1.7814	5.0046	5.8787	2.5179	2.5514	3.1106	5.7527	3.9981	5.1199
H13	3.3430	2.1474	4.5038	1.1114	5.7333	2.1854	6.0730	2.5234	2.4537	4.6803	4.7295	1.7814		5.8787	6.6178	2.5569	3.1059	2.5384	7.0733	5.4260	6.2965
H14	2.6302	3.9765	2.1497	4.8602	1.1117	4.8341	2.1791	4.2243	4.5727	3.0912	2.5096	5.0046	5.8787		1.7814	5.7527	3.9981	5.1199	2.5179	2.5514	3.1106
H15	3.3430	4.5038	2.1474	5.7333	1.1114	6.0730	2.1854	4.6803	4.7295	2.5234	2.4537	5.8787	6.6178	1.7814		7.0733	5.4260	6.2965	2.5569	3.1059	2.5384
H16	3.9386	3.5150	5.2906	2.1954	6.0609	1.1084	6.3799	3.8320	4.3644	5.9194	5.5023	2.5179	2.5569	5.7527	7.0733		1.7961	1.7917	7.1298	5.5708	6.9812
H17	2.6215	2.7906	3.8660	2.1801	4.4250	1.1077	4.8822	3.1258	3.8338	4.6953	4.0918	2.5514	3.1059	3.9981	5.4260	1.7961		1.7897	5.5708	4.2000	5.6215
H18	3.3995	2.8455	4.4826	2.1922	5.4410	1.1107	6.1682	2.6401	3.8451	5.1807	4.3529	3.1106	2.5384	5.1199	6.2965	1.7917	1.7897		6.9812	5.6215	6.7675
H19	3.9386	5.2906	3.5150	6.0609	2.1954	6.3799	1.1084	5.9194	5.5023	3.8320	4.3644	5.7527	7.0733	2.5179	2.5569	7.1298	5.5708	6.9812		1.7961	1.7917
H20	2.6215	3.8660	2.7906	4.4250	2.1801	4.8822	1.1077	4.6953	4.0918	3.1258	3.8338	3.9981	5.4260	2.5514	3.1059	5.5708	4.2000	5.6215	1.7961		1.7897
H21	3.3995	4.4826	2.8455	5.4410	2.1922	6.1682	1.1107	5.1807	4.3529	2.6401	3.8451	5.1199	6.2965	3.1106	2.5384	6.9812	5.6215	6.7675	1.7917	1.7897

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	108.736	O1	C2	H8	110.106
O1	C2	H9	110.237	O1	C3	C5	108.736
O1	C3	H10	110.106	O1	C3	H11	110.237
C2	O1	C3	112.749	C2	C4	C6	113.126
C2	C4	H12	108.212	C2	C4	H13	108.051
C3	C5	C7	113.126	C3	C5	H14	108.212
C3	C5	H15	108.051	C4	C2	H8	110.298
C4	C2	H9	110.651	C4	C6	H16	111.573
C4	C6	H17	110.397	C4	C6	H18	111.181
C5	C3	H10	110.298	C5	C3	H11	110.651
C5	C7	H19	111.573	C5	C7	H20	110.397
C5	C7	H21	111.181	C6	C4	H12	110.090
C6	C4	H13	110.599	C7	C5	H14	110.090
C7	C5	H15	110.599	H8	C2	H9	106.808
H10	C3	H11	106.808	H12	C4	H13	106.510
H14	C5	H15	106.510	H16	C6	H17	108.282
H16	C6	H18	107.691	H17	C6	H18	107.564
H19	C7	H20	108.282	H19	C7	H21	107.691
H20	C7	H21	107.564

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.281
2	C	0.110
3	C	0.110
4	C	-0.070
5	C	-0.070
6	C	-0.058
7	C	-0.058
8	H	0.005
9	H	0.008
10	H	0.005
11	H	0.008
12	H	0.031
13	H	0.019
14	H	0.031
15	H	0.019
16	H	0.026
17	H	0.042
18	H	0.027
19	H	0.026
20	H	0.042
21	H	0.027

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	0.821	0.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.153	0.331	0.000
y	0.331	-44.254	0.000
z	0.000	0.000	-46.200

Traceless
	x	y	z
x	-1.926	0.331	0.000
y	0.331	2.422	0.000
z	0.000	0.000	-0.497

Polar
3z²-r²	-0.993
x²-y²	-2.899
xy	0.331
xz	0.000
yz	0.000

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

	x	y	z
x	10.559	-0.583	0.000
y	-0.583	13.009	0.000
z	0.000	0.000	10.702

<r²> (average value of r²) Å²

<r²>	347.451
(<r²>)^1/2	18.640

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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