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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-323.278944
Energy at 298.15K
HF Energy	-323.278944
Nuclear repulsion energy	231.414331

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3032	23.51
2	A'	2993	2952	35.15
3	A'	2984	2943	15.71
4	A'	2963	2922	23.40
5	A'	1714	1690	239.32
6	A'	1479	1459	10.50
7	A'	1467	1447	1.48
8	A'	1457	1437	3.01
9	A'	1379	1360	3.66
10	A'	1364	1345	17.32
11	A'	1284	1267	15.22
12	A'	1128	1113	2.55
13	A'	1043	1028	9.12
14	A'	1020	1006	13.23
15	A'	906	894	61.59
16	A'	793	782	320.82
17	A'	601	593	78.40
18	A'	361	356	0.66
19	A'	336	332	4.45
20	A'	147	145	0.30
21	A"	3062	3020	49.61
22	A"	3036	2994	10.53
23	A"	3009	2967	12.78
24	A"	1467	1447	7.54
25	A"	1279	1262	0.01
26	A"	1224	1207	0.11
27	A"	1143	1127	0.29
28	A"	868	856	1.40
29	A"	742	732	3.17
30	A"	237	234	0.02
31	A"	213	210	0.90
32	A"	96	94	1.03
33	A"	83i	81i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 22392.2 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 22085.5 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 PBEPBE/6-31G**

A	B	C
0.70564	0.04420	0.04260

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.907	2.252	0.000
C2	-1.513	0.771	0.000
C3	0.000	0.584	0.000
O4	0.262	-0.841	0.000
N5	1.705	-1.073	0.000
O6	1.935	-2.241	0.000
H7	-3.002	2.367	0.000
H8	-1.517	2.774	0.890
H9	-1.517	2.774	-0.890
H10	-1.933	0.262	-0.885
H11	-1.933	0.262	0.885
H12	0.458	1.044	0.895
H13	0.458	1.044	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5330	2.5344	3.7786	4.9098	5.9118	1.1009	1.1031	1.1031	2.1782	2.1782	2.8024	2.8024
C2	1.5330		1.5243	2.3979	3.7086	4.5778	2.1834	2.1916	2.1916	1.1040	1.1040	2.1811	2.1811
C3	2.5344	1.5243		1.4487	2.3771	3.4234	3.4923	2.8091	2.8091	2.1502	2.1502	1.1055	1.1055
O4	3.7786	2.3979	1.4487		1.4611	2.1808	4.5774	4.1264	4.1264	2.6115	2.6115	2.0961	2.0961
N5	4.9098	3.7086	2.3771	1.4611		1.1901	5.8305	5.0962	5.0962	3.9750	3.9750	2.6152	2.6152
O6	5.9118	4.5778	3.4234	2.1808	1.1901		6.7535	6.1525	6.1525	4.6912	4.6912	3.7112	3.7112
H7	1.1009	2.1834	3.4923	4.5774	5.8305	6.7535		1.7786	1.7786	2.5216	2.5216	3.8108	3.8108
H8	1.1031	2.1916	2.8091	4.1264	5.0962	6.1525	1.7786		1.7804	3.1036	2.5460	2.6250	3.1744
H9	1.1031	2.1916	2.8091	4.1264	5.0962	6.1525	1.7786	1.7804		2.5460	3.1036	3.1744	2.6250
H10	2.1782	1.1040	2.1502	2.6115	3.9750	4.6912	2.5216	3.1036	2.5460		1.7695	3.0813	2.5154
H11	2.1782	1.1040	2.1502	2.6115	3.9750	4.6912	2.5216	2.5460	3.1036	1.7695		2.5154	3.0813
H12	2.8024	2.1811	1.1055	2.0961	2.6152	3.7112	3.8108	2.6250	3.1744	3.0813	2.5154		1.7897
H13	2.8024	2.1811	1.1055	2.0961	2.6152	3.7112	3.8108	3.1744	2.6250	2.5154	3.0813	1.7897

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	111.987	C1	C2	H10	110.333
C1	C2	H11	110.333	C2	C1	H7	110.921
C2	C1	H8	111.449	C2	C1	H9	111.449
C2	C3	O4	107.494	C2	C3	H12	111.066
C2	C3	H13	111.066	C3	C2	H10	108.740
C3	C2	H11	108.740	C3	O4	N5	109.555
O4	C3	H12	109.563	O4	C3	H13	109.563
O4	N5	O6	110.265	H7	C1	H8	107.610
H7	C1	H9	107.610	H8	C1	H9	107.612
H10	C2	H11	106.537	H12	C3	H13	108.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.376
2	C	-0.245
3	C	0.024
4	O	-0.346
5	N	0.249
6	O	-0.212
7	H	0.132
8	H	0.127
9	H	0.127
10	H	0.135
11	H	0.135
12	H	0.125
13	H	0.125

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

	x	y	z	Total
	-1.263	2.247	0.000	2.577
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.087	1.136	0.000
y	1.136	-38.531	0.000
z	0.000	0.000	-34.633

Traceless
	x	y	z
x	-0.505	1.136	0.000
y	1.136	-2.671	0.000
z	0.000	0.000	3.176

Polar
3z²-r²	6.353
x²-y²	1.444
xy	1.136
xz	0.000
yz	0.000

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

	x	y	z
x	8.471	-2.469	0.000
y	-2.469	8.710	0.000
z	0.000	0.000	5.615

<r²> (average value of r²) Å²

<r²>	248.864
(<r²>)^1/2	15.775

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-323.281867
Energy at 298.15K	-323.290690
HF Energy	-323.281867
Nuclear repulsion energy	238.594078

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3034	22.16
2	A	3066	3024	31.48
3	A	3029	2988	24.66
4	A	3020	2979	15.33
5	A	2988	2947	20.49
6	A	2980	2939	20.97
7	A	2965	2924	26.62
8	A	1725	1702	262.68
9	A	1471	1451	6.82
10	A	1464	1444	7.37
11	A	1442	1422	0.27
12	A	1439	1419	4.90
13	A	1377	1359	6.77
14	A	1350	1332	10.93
15	A	1334	1315	5.88
16	A	1265	1248	1.67
17	A	1248	1231	6.26
18	A	1148	1132	3.49
19	A	1085	1070	3.58
20	A	1054	1040	16.12
21	A	973	960	8.78
22	A	903	890	39.99
23	A	860	848	2.96
24	A	794	783	196.14
25	A	744	734	82.41
26	A	552	544	53.72
27	A	428	422	20.35
28	A	363	358	2.34
29	A	277	273	1.56
30	A	236	233	1.16
31	A	185	182	0.33
32	A	104	103	0.78
33	A	63	62	0.03

Unscaled Zero Point Vibrational Energy (zpe) 22503.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 22195.1 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 PBEPBE/6-31G**

A	B	C
0.24853	0.06653	0.05715

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.212	-0.928	0.183
C2	-1.779	0.458	-0.313
C3	-0.419	0.900	0.221
O4	0.575	-0.025	-0.295
N5	1.819	0.209	0.320
O6	2.614	-0.559	-0.144
H7	-3.201	-1.200	-0.217
H8	-2.275	-0.954	1.284
H9	-1.493	-1.700	-0.132
H10	-1.748	0.478	-1.416
H11	-2.515	1.221	-0.004
H12	-0.163	1.919	-0.114
H13	-0.390	0.874	1.324

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5349	2.5604	2.9685	4.1902	4.8508	1.1011	1.1028	1.1005	2.1793	2.1792	3.5207	2.8049
C2	1.5349		1.5257	2.4032	3.6615	4.5122	2.1866	2.1884	2.1842	1.1038	1.1045	2.1876	2.1864
C3	2.5604	1.5257		1.4529	2.3447	3.3856	3.5124	2.8301	2.8342	2.1501	2.1324	1.1035	1.1042
O4	2.9685	2.4032	1.4529		1.4072	2.1129	3.9555	3.3885	2.6660	2.6283	3.3452	2.0876	2.0892
N5	4.1902	3.6615	2.3447	1.4072		1.1988	5.2414	4.3639	3.8488	3.9764	4.4628	2.6536	2.5167
O6	4.8508	4.5122	3.3856	2.1129	1.1988		5.8505	5.1088	4.2621	4.6608	5.4314	3.7221	3.6384
H7	1.1011	2.1866	3.5124	3.9555	5.2414	5.8505		1.7803	1.7818	2.5225	2.5255	4.3555	3.8178
H8	1.1028	2.1884	2.8301	3.3885	4.3639	5.1088	1.7803		1.7813	3.1009	2.5393	3.8303	2.6258
H9	1.1005	2.1842	2.8342	2.6660	3.8488	4.2621	1.7818	1.7813		2.5408	3.0975	3.8555	3.1559
H10	2.1793	1.1038	2.1501	2.6283	3.9764	4.6608	2.5225	3.1009	2.5408		1.7701	2.5072	3.0838
H11	2.1792	1.1045	2.1324	3.3452	4.4628	5.4314	2.5255	2.5393	3.0975	1.7701		2.4563	2.5300
H12	3.5207	2.1876	1.1035	2.0876	2.6536	3.7221	4.3555	3.8303	3.8555	2.5072	2.4563		1.7927
H13	2.8049	2.1864	1.1042	2.0892	2.5167	3.6384	3.8178	2.6258	3.1559	3.0838	2.5300	1.7927

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	113.558	C1	C2	H10	110.292
C1	C2	H11	110.240	C2	C1	H7	111.028
C2	C1	H8	111.069	C2	C1	H9	110.877
C2	C3	O4	107.554	C2	C3	H12	111.613
C2	C3	H13	111.475	C3	C2	H10	108.651
C3	C2	H11	107.253	C3	O4	N5	110.119
O4	C3	H12	108.725	O4	C3	H13	108.813
O4	N5	O6	108.083	H7	C1	H8	107.766
H7	C1	H9	108.063	H8	C1	H9	107.899
H10	C2	H11	106.564	H12	C3	H13	108.587

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.371
2	C	-0.229
3	C	-0.005
4	O	-0.324
5	N	0.242
6	O	-0.205
7	H	0.126
8	H	0.124
9	H	0.135
10	H	0.133
11	H	0.121
12	H	0.128
13	H	0.125

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

	x	y	z	Total
	2.091	-0.686	0.661	2.298
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.576	0.216	-0.573
y	0.216	-34.602	-0.799
z	-0.573	-0.799	-36.575

Traceless
	x	y	z
x	-1.987	0.216	-0.573
y	0.216	2.473	-0.799
z	-0.573	-0.799	-0.486

Polar
3z²-r²	-0.971
x²-y²	-2.973
xy	0.216
xz	-0.573
yz	-0.799

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

	x	y	z
x	9.696	-1.255	-0.032
y	-1.255	6.902	0.001
z	-0.032	0.001	5.941

<r²> (average value of r²) Å²

<r²>	197.811
(<r²>)^1/2	14.065

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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