CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-317.664122
Energy at 298.15K	-317.672976
HF Energy	-317.664122
Nuclear repulsion energy	232.120183

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3067	0.83
2	A'	3617	2953	1.31
3	A'	3571	2916	1.44
4	A'	3569	2914	4.35
5	A'	1983	1619	32.95
6	A'	1844	1505	2.02
7	A'	1826	1491	2.02
8	A'	1813	1481	3.76
9	A'	1744	1424	3.25
10	A'	1706	1393	15.33
11	A'	1571	1282	57.15
12	A'	1387	1133	14.75
13	A'	1340	1094	89.69
14	A'	1259	1028	56.49
15	A'	1240	1013	12.09
16	A'	1081	883	1.16
17	A'	716	584	2.05
18	A'	459	375	1.77
19	A'	394	322	0.16
20	A'	173	141	0.29
21	A"	3754	3065	2.04
22	A"	3731	3047	0.65
23	A"	3684	3008	3.45
24	A"	1834	1497	2.62
25	A"	1541	1258	0.01
26	A"	1481	1209	1.27
27	A"	1361	1111	3.84
28	A"	1053	860	1.96
29	A"	877	716	1.44
30	A"	248	202	0.00
31	A"	175	142	1.41
32	A"	99	81	0.47
33	A"	66	54	0.03

Unscaled Zero Point Vibrational Energy (zpe) 27474.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 22433.3 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 HF/STO-3G

A	B	C
0.69958	0.04471	0.04303

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.970	2.194	0.000
C2	-1.538	0.715	0.000
C3	0.000	0.569	0.000
O4	0.304	-0.847	0.000
N5	1.716	-0.982	0.000
O6	1.983	-2.177	0.000
H7	-3.054	2.268	0.000
H8	-1.593	2.705	0.880
H9	-1.593	2.705	-0.880
H10	-1.938	0.212	-0.878
H11	-1.938	0.212	0.878
H12	0.430	1.049	0.886
H13	0.430	1.049	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5403	2.5537	3.7972	4.8657	5.8934	1.0857	1.0860	1.0860	2.1678	2.1678	2.8031	2.8031
C2	1.5403		1.5449	2.4153	3.6702	4.5565	2.1701	2.1768	2.1768	1.0882	1.0882	2.1838	2.1838
C3	2.5537	1.5449		1.4486	2.3133	3.3874	3.4945	2.8064	2.8064	2.1575	2.1575	1.0953	1.0953
O4	3.7972	2.4153	1.4486		1.4188	2.1418	4.5803	4.1223	4.1223	2.6304	2.6304	2.0964	2.0964
N5	4.8657	3.6702	2.3133	1.4188		1.2251	5.7719	5.0320	5.0320	3.9435	3.9435	2.5617	2.5617
O6	5.8934	4.5565	3.3874	2.1418	1.2251		6.7177	6.1157	6.1157	4.6745	4.6745	3.6883	3.6883
H7	1.0857	2.1701	3.4945	4.5803	5.7719	6.7177		1.7604	1.7604	2.4989	2.4989	3.7957	3.7957
H8	1.0860	2.1768	2.8064	4.1223	5.0320	6.1157	1.7604		1.7609	3.0706	2.5173	2.6147	3.1555
H9	1.0860	2.1768	2.8064	4.1223	5.0320	6.1157	1.7604	1.7609		2.5173	3.0706	3.1555	2.6147
H10	2.1678	1.0882	2.1575	2.6304	3.9435	4.6745	2.4989	3.0706	2.5173		1.7557	3.0692	2.5117
H11	2.1678	1.0882	2.1575	2.6304	3.9435	4.6745	2.4989	2.5173	3.0706	1.7557		2.5117	3.0692
H12	2.8031	2.1838	1.0953	2.0964	2.5617	3.6883	3.7957	2.6147	3.1555	3.0692	2.5117		1.7720
H13	2.8031	2.1838	1.0953	2.0964	2.5617	3.6883	3.7957	3.1555	2.6147	2.5117	3.0692	1.7720

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	111.728	C1	C2	H10	109.925
C1	C2	H11	109.925	C2	C1	H7	110.257
C2	C1	H8	110.772	C2	C1	H9	110.772
C2	C3	O4	107.536	C2	C3	H12	110.451
C2	C3	H13	110.451	C3	C2	H10	108.807
C3	C2	H11	108.807	C3	O4	N5	107.552
O4	C3	H12	110.221	O4	C3	H13	110.221
O4	N5	O6	107.988	H7	C1	H8	108.312
H7	C1	H9	108.312	H8	C1	H9	108.332
H10	C2	H11	107.544	H12	C3	H13	107.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.099
3	C	0.013
4	O	-0.185
5	N	0.094
6	O	-0.096
7	H	0.065
8	H	0.061
9	H	0.061
10	H	0.066
11	H	0.066
12	H	0.066
13	H	0.066

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

	x	y	z	Total
	-1.049	1.782	0.000	2.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.584	1.194	0.000
y	1.194	-36.300	0.000
z	0.000	0.000	-32.146

Traceless
	x	y	z
x	-1.361	1.194	0.000
y	1.194	-2.435	0.000
z	0.000	0.000	3.796

Polar
3z²-r²	7.592
x²-y²	0.716
xy	1.194
xz	0.000
yz	0.000

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

	x	y	z
x	4.177	-1.505	0.000
y	-1.505	4.578	0.000
z	0.000	0.000	2.677

<r²> (average value of r²) Å²

<r²>	245.270
(<r²>)^1/2	15.661

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-317.664029
Energy at 298.15K	-317.672964
HF Energy	-317.664029
Nuclear repulsion energy	236.294543

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3070	0.85
2	A	3754	3065	1.58
3	A	3729	3045	0.67
4	A	3685	3009	3.71
5	A	3614	2951	1.37
6	A	3573	2917	1.60
7	A	3569	2914	3.94
8	A	1983	1619	32.20
9	A	1840	1503	0.94
10	A	1832	1495	2.20
11	A	1819	1485	7.98
12	A	1808	1476	1.79
13	A	1741	1422	0.42
14	A	1685	1376	18.06
15	A	1641	1340	51.71
16	A	1531	1250	1.92
17	A	1464	1195	3.17
18	A	1397	1141	8.82
19	A	1352	1104	34.93
20	A	1322	1079	88.15
21	A	1267	1034	44.67
22	A	1191	972	1.65
23	A	1085	886	2.07
24	A	1042	851	0.13
25	A	913	745	3.97
26	A	674	551	1.95
27	A	542	443	0.73
28	A	362	296	0.88
29	A	280	228	0.18
30	A	191	156	0.18
31	A	170	139	1.10
32	A	104	85	0.31
33	A	66	54	0.10

Unscaled Zero Point Vibrational Energy (zpe) 27491.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 22446.4 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 HF/STO-3G

A	B	C
0.34756	0.05557	0.05087

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.238	-0.908	0.197
C2	-1.778	0.471	-0.323
C3	-0.379	0.884	0.213
O4	0.586	-0.068	-0.298
N5	1.811	0.242	0.331
O6	2.600	-0.571	-0.146
H7	-3.220	-1.151	-0.195
H8	-2.296	-0.911	1.280
H9	-1.545	-1.683	-0.110
H10	-1.748	0.463	-1.410
H11	-2.494	1.234	-0.027
H12	-0.123	1.894	-0.129
H13	-0.366	0.885	1.309

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5435	2.5819	2.9878	4.2121	4.8620	1.0847	1.0847	1.0847	2.1682	2.1681	3.5257	2.8207
C2	1.5435		1.5536	2.4242	3.6553	4.5031	2.1743	2.1791	2.1770	1.0873	1.0876	2.1912	2.1972
C3	2.5819	1.5536		1.4479	2.2854	3.3341	3.5183	2.8346	2.8379	2.1643	2.1571	1.0969	1.0963
O4	2.9878	2.4242	1.4479		1.4120	2.0814	3.9583	3.3919	2.6808	2.6394	3.3544	2.0925	2.0964
N5	4.2121	3.6553	2.2854	1.4120		1.2287	5.2473	4.3704	3.8949	3.9687	4.4326	2.5848	2.4719
O6	4.8620	4.5031	3.3341	2.0814	1.2287		5.8488	5.1102	4.2918	4.6446	5.4052	3.6726	3.6097
H7	1.0847	2.1743	3.5183	3.9583	5.2473	5.8488		1.7577	1.7593	2.4994	2.4988	4.3439	3.8152
H8	1.0847	2.1791	2.8346	3.3919	4.3704	5.1102	1.7577		1.7584	3.0701	2.5198	3.8179	2.6367
H9	1.0847	2.1770	2.8379	2.6808	3.8949	4.2918	1.7593	1.7584		2.5176	3.0686	3.8497	3.1625
H10	2.1682	1.0873	2.1643	2.6394	3.9687	4.6446	2.4994	3.0701	2.5176		1.7499	2.5157	3.0790
H11	2.1681	1.0876	2.1571	3.3544	4.4326	5.4052	2.4988	2.5198	3.0686	1.7499		2.4634	2.5367
H12	3.5257	2.1912	1.0969	2.0925	2.5848	3.6726	4.3439	3.8179	3.8497	2.5157	2.4634		1.7733
H13	2.8207	2.1972	1.0963	2.0964	2.4719	3.6097	3.8152	2.6367	3.1625	3.0790	2.5367	1.7733

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	112.950	C1	C2	H10	109.792
C1	C2	H11	109.766	C2	C1	H7	110.418
C2	C1	H8	110.807	C2	C1	H9	110.639
C2	C3	O4	107.680	C2	C3	H12	110.333
C2	C3	H13	110.846	C3	C2	H10	108.794
C3	C2	H11	108.219	C3	O4	N5	106.089
O4	C3	H12	109.862	O4	C3	H13	110.211
O4	N5	O6	103.819	H7	C1	H8	108.225
H7	C1	H9	108.372	H8	C1	H9	108.294
H10	C2	H11	107.140	H12	C3	H13	107.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	-0.098
3	C	0.012
4	O	-0.186
5	N	0.094
6	O	-0.096
7	H	0.063
8	H	0.059
9	H	0.069
10	H	0.066
11	H	0.063
12	H	0.066
13	H	0.066

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

	x	y	z	Total
	-1.730	0.929	0.320	1.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.379	0.219	-0.165
y	0.219	-33.476	-0.928
z	-0.165	-0.928	-33.119

Traceless
	x	y	z
x	-3.082	0.219	-0.165
y	0.219	1.273	-0.928
z	-0.165	-0.928	1.809

Polar
3z²-r²	3.618
x²-y²	-2.903
xy	0.219
xz	-0.165
yz	-0.928

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

	x	y	z
x	5.370	-0.754	-0.119
y	-0.754	3.208	0.128
z	-0.119	0.128	2.746

<r²> (average value of r²) Å²

<r²>	214.993
(<r²>)^1/2	14.663

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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