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 HF/CEP-31G

	hartrees
Energy at 0K	-61.340502
Energy at 298.15K	-61.349510
HF Energy	-61.340502
Nuclear repulsion energy	130.996504

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	2968	94.73
2	A'	3267	2945	52.78
3	A'	3251	2930	26.91
4	A'	3205	2889	57.03
5	A'	1819	1640	207.10
6	A'	1663	1499	16.02
7	A'	1648	1486	4.51
8	A'	1634	1473	3.08
9	A'	1565	1411	6.40
10	A'	1558	1404	29.83
11	A'	1471	1326	8.47
12	A'	1255	1131	3.24
13	A'	1154	1040	147.33
14	A'	1123	1013	138.32
15	A'	1074	968	337.16
16	A'	987	889	3.85
17	A'	715	644	9.39
18	A'	418	377	5.24
19	A'	370	334	0.65
20	A'	162	146	1.33
21	A"	3342	3012	129.77
22	A"	3305	2979	38.17
23	A"	3273	2951	32.83
24	A"	1637	1476	10.03
25	A"	1433	1291	0.04
26	A"	1376	1240	1.70
27	A"	1291	1164	2.55
28	A"	978	882	1.60
29	A"	830	748	2.17
30	A"	241	217	0.01
31	A"	194	175	2.18
32	A"	100	90	4.29
33	A"	53	48	0.23

Unscaled Zero Point Vibrational Energy (zpe) 24842.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 22393.4 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/CEP-31G

A	B	C
0.72330	0.04437	0.04281

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.010	2.170	0.000
C2	-1.530	0.700	0.000
C3	0.000	0.621	0.000
O4	0.351	-0.802	0.000
N5	1.712	-1.020	0.000
O6	1.979	-2.192	0.000
H7	-3.099	2.216	0.000
H8	-1.655	2.704	0.883
H9	-1.655	2.704	-0.883
H10	-1.910	0.179	-0.876
H11	-1.910	0.179	0.876
H12	0.429	1.080	0.886
H13	0.429	1.080	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5460	2.5378	3.7953	4.9016	5.9107	1.0890	1.0914	1.0914	2.1776	2.1776	2.8147	2.8147
C2	1.5460		1.5320	2.4068	3.6696	4.5469	2.1810	2.1931	2.1931	1.0881	1.0881	2.1832	2.1832
C3	2.5378	1.5320		1.4653	2.3709	3.4390	3.4848	2.8030	2.8030	2.1474	2.1474	1.0864	1.0864
O4	3.7953	2.4068	1.4653		1.3782	2.1407	4.5827	4.1342	4.1342	2.6152	2.6152	2.0817	2.0817
N5	4.9016	3.6696	2.3709	1.3782		1.2022	5.7969	5.0968	5.0968	3.9140	3.9140	2.6155	2.6155
O6	5.9107	4.5469	3.4390	2.1407	1.2022		6.7233	6.1604	6.1604	4.6377	4.6377	3.7275	3.7275
H7	1.0890	2.1810	3.4848	4.5827	5.7969	6.7233		1.7612	1.7612	2.5157	2.5157	3.8100	3.8100
H8	1.0914	2.1931	2.8030	4.1342	5.0968	6.1604	1.7612		1.7655	3.0879	2.5382	2.6416	3.1793
H9	1.0914	2.1931	2.8030	4.1342	5.0968	6.1604	1.7612	1.7655		2.5382	3.0879	3.1793	2.6416
H10	2.1776	1.0881	2.1474	2.6152	3.9140	4.6377	2.5157	3.0879	2.5382		1.7519	3.0641	2.5066
H11	2.1776	1.0881	2.1474	2.6152	3.9140	4.6377	2.5157	2.5382	3.0879	1.7519		2.5066	3.0641
H12	2.8147	2.1832	1.0864	2.0817	2.6155	3.7275	3.8100	2.6416	3.1793	3.0641	2.5066		1.7727
H13	2.8147	2.1832	1.0864	2.0817	2.6155	3.7275	3.8100	3.1793	2.6416	2.5066	3.0641	1.7727

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	111.075	C1	C2	H10	110.309
C1	C2	H11	110.309	C2	C1	H7	110.524
C2	C1	H8	111.345	C2	C1	H9	111.345
C2	C3	O4	106.812	C2	C3	H12	111.852
C2	C3	H13	111.852	C3	C2	H10	108.911
C3	C2	H11	108.911	C3	O4	N5	112.945
O4	C3	H12	108.420	O4	C3	H13	108.420
O4	N5	O6	111.933	H7	C1	H8	107.749
H7	C1	H9	107.749	H8	C1	H9	107.972
H10	C2	H11	107.228	H12	C3	H13	109.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	C	0.021
3	C	-0.133
4	O	-0.328
5	N	0.145
6	O	-0.132
7	H	0.141
8	H	0.096
9	H	0.096
10	H	0.098
11	H	0.098
12	H	0.123
13	H	0.123

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

	x	y	z	Total
	-1.740	3.668	0.000	4.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.437	3.024	0.000
y	3.024	-42.447	0.000
z	0.000	0.000	-34.788

Traceless
	x	y	z
x	-0.819	3.024	0.000
y	3.024	-5.334	0.000
z	0.000	0.000	6.153

Polar
3z²-r²	12.307
x²-y²	3.010
xy	3.024
xz	0.000
yz	0.000

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

	x	y	z
x	7.125	-2.090	0.000
y	-2.090	7.868	0.000
z	0.000	0.000	4.804

<r²> (average value of r²) Å²

<r²>	198.247
(<r²>)^1/2	14.080

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-61.340542
Energy at 298.15K	-61.349659
HF Energy	-61.340542
Nuclear repulsion energy	133.330516

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3010	85.40
2	A	3315	2988	89.05
3	A	3291	2967	91.06
4	A	3275	2952	31.30
5	A	3267	2945	47.01
6	A	3228	2909	39.50
7	A	3206	2890	62.93
8	A	1817	1638	201.16
9	A	1660	1497	10.63
10	A	1644	1482	12.30
11	A	1632	1472	10.91
12	A	1624	1464	2.51
13	A	1565	1411	8.84
14	A	1545	1392	24.23
15	A	1518	1368	5.67
16	A	1419	1279	0.89
17	A	1374	1238	4.11
18	A	1282	1155	3.99
19	A	1239	1117	10.38
20	A	1176	1060	79.74
21	A	1100	992	412.18
22	A	1070	964	108.18
23	A	1009	909	2.86
24	A	948	854	0.13
25	A	856	772	9.76
26	A	662	597	8.31
27	A	501	452	3.04
28	A	345	311	1.67
29	A	276	248	0.53
30	A	190	172	1.51
31	A	184	166	0.66
32	A	113	102	2.94
33	A	48	44	1.46

Unscaled Zero Point Vibrational Energy (zpe) 24858.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 22407.9 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 HF/CEP-31G

A	B	C
0.33941	0.05583	0.05091

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.240	-0.931	0.182
C2	-1.787	0.455	-0.334
C3	-0.432	0.911	0.233
O4	0.590	-0.016	-0.254
N5	1.835	0.205	0.298
O6	2.638	-0.567	-0.150
H7	-3.212	-1.199	-0.231
H8	-2.332	-0.937	1.271
H9	-1.531	-1.707	-0.099
H10	-1.727	0.447	-1.421
H11	-2.525	1.212	-0.066
H12	-0.169	1.907	-0.107
H13	-0.420	0.896	1.319

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5471	2.5815	3.0060	4.2325	4.9027	1.0898	1.0924	1.0875	2.1758	2.1766	3.5259	2.8182
C2	1.5471		1.5378	2.4241	3.6853	4.5447	2.1859	2.1934	2.1896	1.0889	1.0913	2.1862	2.1899
C3	2.5815	1.5378		1.4630	2.3754	3.4283	3.5207	2.8460	2.8584	2.1515	2.1360	1.0855	1.0864
O4	3.0060	2.4241	1.4630		1.3802	2.1233	3.9818	3.4218	2.7172	2.6350	3.3538	2.0729	2.0803
N5	4.2325	3.6853	2.3754	1.3802		1.2002	5.2659	4.4290	3.8923	3.9626	4.4902	2.6602	2.5708
O6	4.9027	4.5447	3.4283	2.1233	1.2002		5.8846	5.1818	4.3227	4.6575	5.4616	3.7416	3.6946
H7	1.0898	2.1859	3.5207	3.9818	5.2659	5.8846		1.7606	1.7607	2.5163	2.5126	4.3507	3.8192
H8	1.0924	2.1934	2.8460	3.4218	4.4290	5.1818	1.7606		1.7630	3.0870	2.5387	3.8299	2.6486
H9	1.0875	2.1896	2.8584	2.7172	3.8923	4.3227	1.7607	1.7630		2.5350	3.0839	3.8627	3.1654
H10	2.1758	1.0889	2.1515	2.6350	3.9626	4.6575	2.5163	3.0870	2.5350		1.7494	2.5078	3.0692
H11	2.1766	1.0913	2.1360	3.3538	4.4902	5.4616	2.5126	2.5387	3.0839	1.7494		2.4574	2.5398
H12	3.5259	2.1862	1.0855	2.0729	2.6602	3.7416	4.3507	3.8299	3.8627	2.5078	2.4574		1.7665
H13	2.8182	2.1899	1.0864	2.0803	2.5708	3.6946	3.8192	2.6486	3.1654	3.0692	2.5398	1.7665

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	113.606	C1	C2	H10	110.044
C1	C2	H11	109.966	C2	C1	H7	110.787
C2	C1	H8	111.231	C2	C1	H9	111.218
C2	C3	O4	107.741	C2	C3	H12	111.732
C2	C3	H13	111.979	C3	C2	H10	108.786
C3	C2	H11	107.454	C3	O4	N5	113.301
O4	C3	H12	107.934	O4	C3	H13	108.471
O4	N5	O6	110.550	H7	C1	H8	107.569
H7	C1	H9	107.932	H8	C1	H9	107.949
H10	C2	H11	106.726	H12	C3	H13	108.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	C	-0.000
3	C	-0.115
4	O	-0.346
5	N	0.142
6	O	-0.133
7	H	0.129
8	H	0.089
9	H	0.139
10	H	0.097
11	H	0.093
12	H	0.149
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
	-3.219	2.046	0.852	3.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.234	1.205	0.392
y	1.205	-36.112	-0.949
z	0.392	-0.949	-36.119

Traceless
	x	y	z
x	-6.118	1.205	0.392
y	1.205	3.064	-0.949
z	0.392	-0.949	3.054

Polar
3z²-r²	6.108
x²-y²	-6.121
xy	1.205
xz	0.392
yz	-0.949

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

	x	y	z
x	8.653	-0.859	-0.148
y	-0.859	5.922	0.211
z	-0.148	0.211	5.044

<r²> (average value of r²) Å²

<r²>	173.869
(<r²>)^1/2	13.186

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

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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