CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-323.646648
Energy at 298.15K
HF Energy	-323.646648
Nuclear repulsion energy	233.331636

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3003	28.61
2	A'	3056	2936	39.44
3	A'	3045	2925	25.06
4	A'	3039	2920	10.67
5	A'	1760	1691	215.00
6	A'	1533	1473	10.74
7	A'	1520	1461	1.62
8	A'	1508	1449	2.24
9	A'	1432	1376	3.99
10	A'	1421	1366	18.22
11	A'	1337	1285	16.05
12	A'	1162	1116	4.56
13	A'	1068	1026	24.90
14	A'	1043	1002	4.66
15	A'	932	896	118.72
16	A'	853	819	390.05
17	A'	661	635	35.58
18	A'	387	372	0.02
19	A'	350	337	1.24
20	A'	154	148	0.39
21	A"	3118	2996	71.01
22	A"	3097	2976	6.57
23	A"	3079	2959	4.34
24	A"	1516	1457	6.55
25	A"	1323	1272	0.00
26	A"	1270	1220	0.25
27	A"	1188	1141	0.70
28	A"	899	863	1.29
29	A"	766	736	2.20
30	A"	240	231	0.01
31	A"	213	205	0.78
32	A"	98	95	1.44
33	A"	65i	63i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 23064.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 22160.1 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 B3LYP/6-31G**

A	B	C
0.71956	0.04484	0.04323

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.949	2.200	0.000
C2	-1.515	0.731	0.000
C3	0.000	0.586	0.000
O4	0.299	-0.829	0.000
N5	1.701	-1.033	0.000
O6	1.953	-2.189	0.000
H7	-3.040	2.282	0.000
H8	-1.577	2.728	0.885
H9	-1.577	2.728	-0.885
H10	-1.918	0.216	-0.879
H11	-1.918	0.216	0.879
H12	0.443	1.050	0.889
H13	0.443	1.050	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5320	2.5311	3.7723	4.8764	5.8733	1.0935	1.0955	1.0955	2.1706	2.1706	2.7994	2.7994
C2	1.5320		1.5215	2.3923	3.6678	4.5335	2.1755	2.1851	2.1851	1.0959	1.0959	2.1735	2.1735
C3	2.5311	1.5215		1.4456	2.3482	3.3933	3.4813	2.8034	2.8034	2.1421	2.1421	1.0963	1.0963
O4	3.7723	2.3923	1.4456		1.4165	2.1414	4.5638	4.1174	4.1174	2.6039	2.6039	2.0834	2.0834
N5	4.8764	3.6678	2.3482	1.4165		1.1835	5.7851	5.0669	5.0669	3.9282	3.9282	2.5908	2.5908
O6	5.8733	4.5335	3.3933	2.1414	1.1835		6.7025	6.1174	6.1174	4.6413	4.6413	3.6829	3.6829
H7	1.0935	2.1755	3.4813	4.5638	5.7851	6.7025		1.7669	1.7669	2.5103	2.5103	3.7999	3.7999
H8	1.0955	2.1851	2.8034	4.1174	5.0669	6.1174	1.7669		1.7692	3.0885	2.5355	2.6259	3.1686
H9	1.0955	2.1851	2.8034	4.1174	5.0669	6.1174	1.7669	1.7692		2.5355	3.0885	3.1686	2.6259
H10	2.1706	1.0959	2.1421	2.6039	3.9282	4.6413	2.5103	3.0885	2.5355		1.7580	3.0653	2.5044
H11	2.1706	1.0959	2.1421	2.6039	3.9282	4.6413	2.5103	2.5355	3.0885	1.7580		2.5044	3.0653
H12	2.7994	2.1735	1.0963	2.0834	2.5908	3.6829	3.7999	2.6259	3.1686	3.0653	2.5044		1.7773
H13	2.7994	2.1735	1.0963	2.0834	2.5908	3.6829	3.7999	3.1686	2.6259	2.5044	3.0653	1.7773

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.974	C1	C2	H10	110.268
C1	C2	H11	110.268	C2	C1	H7	110.797
C2	C1	H8	111.444	C2	C1	H9	111.444
C2	C3	O4	107.439	C2	C3	H12	111.216
C2	C3	H13	111.216	C3	C2	H10	108.756
C3	C2	H11	108.756	C3	O4	N5	110.251
O4	C3	H12	109.319	O4	C3	H13	109.319
O4	N5	O6	110.579	H7	C1	H8	107.637
H7	C1	H9	107.637	H8	C1	H9	107.701
H10	C2	H11	106.656	H12	C3	H13	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.204
3	C	0.076
4	O	-0.381
5	N	0.287
6	O	-0.244
7	H	0.115
8	H	0.110
9	H	0.110
10	H	0.118
11	H	0.118
12	H	0.112
13	H	0.112

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

	x	y	z	Total
	-1.417	2.454	0.000	2.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.492	1.570	0.000
y	1.570	-39.069	0.000
z	0.000	0.000	-34.575

Traceless
	x	y	z
x	-0.669	1.570	0.000
y	1.570	-3.036	0.000
z	0.000	0.000	3.705

Polar
3z²-r²	7.410
x²-y²	1.578
xy	1.570
xz	0.000
yz	0.000

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

	x	y	z
x	8.038	-2.205	0.000
y	-2.205	8.217	0.000
z	0.000	0.000	5.491

<r²> (average value of r²) Å²

<r²>	245.852
(<r²>)^1/2	15.680

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-323.648539
Energy at 298.15K	-323.657533
HF Energy	-323.648539
Nuclear repulsion energy	240.181150

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3007	28.42
2	A	3118	2996	40.60
3	A	3103	2981	24.31
4	A	3080	2959	15.31
5	A	3049	2929	21.54
6	A	3047	2928	34.05
7	A	3040	2921	13.34
8	A	1768	1699	234.34
9	A	1522	1462	5.91
10	A	1515	1455	6.78
11	A	1500	1441	1.77
12	A	1493	1434	1.80
13	A	1431	1375	6.54
14	A	1407	1352	13.82
15	A	1388	1334	4.46
16	A	1310	1259	1.90
17	A	1294	1243	8.92
18	A	1191	1145	7.28
19	A	1119	1075	6.63
20	A	1080	1038	21.42
21	A	1005	966	8.99
22	A	937	900	71.98
23	A	875	840	6.78
24	A	840	807	331.14
25	A	782	752	40.23
26	A	608	584	31.69
27	A	452	434	7.37
28	A	379	364	2.54
29	A	284	273	0.90
30	A	240	231	0.93
31	A	183	176	0.43
32	A	110	106	0.96
33	A	59	57	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23169.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 22260.9 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/6-31G**

A	B	C
0.25613	0.06647	0.05739

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.211	-0.922	0.183
C2	-1.768	0.459	-0.314
C3	-0.410	0.897	0.222
O4	0.581	-0.026	-0.289
N5	1.811	0.206	0.317
O6	2.594	-0.560	-0.145
H7	-3.195	-1.185	-0.218
H8	-2.280	-0.944	1.276
H9	-1.502	-1.695	-0.126
H10	-1.734	0.475	-1.410
H11	-2.497	1.221	-0.012
H12	-0.153	1.907	-0.113
H13	-0.384	0.873	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5331	2.5596	2.9702	4.1795	4.8300	1.0940	1.0957	1.0930	2.1715	2.1707	3.5113	2.8012
C2	1.5331		1.5236	2.3988	3.6428	4.4827	2.1787	2.1817	2.1781	1.0962	1.0971	2.1788	2.1786
C3	2.5596	1.5236		1.4478	2.3283	3.3593	3.5039	2.8274	2.8333	2.1427	2.1247	1.0952	1.0957
O4	2.9702	2.3988	1.4478		1.3903	2.0876	3.9502	3.3876	2.6741	2.6207	3.3330	2.0756	2.0783
N5	4.1795	3.6428	2.3283	1.3903		1.1888	5.2227	4.3562	3.8452	3.9523	4.4384	2.6333	2.5029
O6	4.8300	4.4827	3.3593	2.0876	1.1888		5.8228	5.0911	4.2506	4.6267	5.3956	3.6925	3.6140
H7	1.0940	2.1787	3.5039	3.9502	5.2227	5.8228		1.7686	1.7699	2.5116	2.5132	4.3389	3.8065
H8	1.0957	2.1817	2.8274	3.3876	4.3562	5.0911	1.7686		1.7698	3.0863	2.5288	3.8188	2.6262
H9	1.0930	2.1781	2.8333	2.6741	3.8452	4.2506	1.7699	1.7698		2.5319	3.0827	3.8465	3.1502
H10	2.1715	1.0962	2.1427	2.6207	3.9523	4.6267	2.5116	3.0863	2.5319		1.7583	2.4969	3.0684
H11	2.1707	1.0971	2.1247	3.3330	4.4384	5.3956	2.5132	2.5288	3.0827	1.7583		2.4450	2.5204
H12	3.5113	2.1788	1.0952	2.0756	2.6333	3.6925	4.3389	3.8188	3.8465	2.4969	2.4450		1.7794
H13	2.8012	2.1786	1.0957	2.0783	2.5029	3.6140	3.8065	2.6262	3.1502	3.0684	2.5204	1.7794

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.730	C1	C2	H10	110.248
C1	C2	H11	110.130	C2	C1	H7	110.952
C2	C1	H8	111.083	C2	C1	H9	110.963
C2	C3	O4	107.638	C2	C3	H12	111.562
C2	C3	H13	111.516	C3	C2	H10	108.656
C3	C2	H11	107.213	C3	O4	N5	110.228
O4	C3	H12	108.619	O4	C3	H13	108.806
O4	N5	O6	107.818	H7	C1	H8	107.735
H7	C1	H9	108.051	H8	C1	H9	107.916
H10	C2	H11	106.574	H12	C3	H13	108.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	C	-0.189
3	C	0.046
4	O	-0.360
5	N	0.280
6	O	-0.238
7	H	0.109
8	H	0.107
9	H	0.121
10	H	0.116
11	H	0.103
12	H	0.114
13	H	0.114

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

	x	y	z	Total
	2.345	-0.843	0.739	2.599
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.304	0.454	-0.647
y	0.454	-34.540	-0.781
z	-0.647	-0.781	-36.643

Traceless
	x	y	z
x	-2.712	0.454	-0.647
y	0.454	2.934	-0.781
z	-0.647	-0.781	-0.221

Polar
3z²-r²	-0.443
x²-y²	-3.764
xy	0.454
xz	-0.647
yz	-0.781

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

	x	y	z
x	9.107	-1.134	0.001
y	-1.134	6.624	-0.017
z	0.001	-0.017	5.768

<r²> (average value of r²) Å²

<r²>	197.157
(<r²>)^1/2	14.041

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C3H7ONO (Propyl nitrite)

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)