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 B97D3/6-31G*

	hartrees
Energy at 0K	-323.453158
Energy at 298.15K
HF Energy	-323.453158
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3014	36.20
2	A'	3002	2943	44.79
3	A'	2991	2933	29.31
4	A'	2981	2922	19.89
5	A'	1728	1694	251.07
6	A'	1516	1486	9.17
7	A'	1504	1475	2.00
8	A'	1493	1464	2.99
9	A'	1415	1387	3.51
10	A'	1395	1368	21.24
11	A'	1318	1292	19.04
12	A'	1139	1117	1.99
13	A'	1038	1018	10.01
14	A'	1017	997	14.48
15	A'	914	896	51.18
16	A'	777	762	319.52
17	A'	593	581	102.96
18	A'	363	356	0.62
19	A'	337	330	7.44
20	A'	149	146	0.32
21	A"	3067	3007	83.11
22	A"	3044	2984	9.62
23	A"	3022	2963	10.14
24	A"	1505	1475	6.76
25	A"	1309	1283	0.00
26	A"	1253	1229	0.09
27	A"	1167	1144	0.45
28	A"	888	870	1.33
29	A"	755	740	2.27
30	A"	236	231	0.05
31	A"	209	204	0.94
32	A"	93	91	1.17
33	A"	79i	78i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 22605.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22162.7 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 B97D3/6-31G*

A	B	C
0.70509	0.04414	0.04254

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.882	2.274	0.000
C2	-1.512	0.784	0.000
C3	0.000	0.581	0.000
O4	0.252	-0.847	0.000
N5	1.698	-1.091	0.000
O6	1.920	-2.255	0.000
H7	-2.973	2.405	0.000
H8	-1.483	2.785	0.889
H9	-1.483	2.785	-0.889
H10	-1.938	0.285	-0.884
H11	-1.938	0.285	0.884
H12	0.460	1.034	0.893
H13	0.460	1.034	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5353	2.5318	3.7810	4.9141	5.9133	1.0987	1.1006	1.1006	2.1772	2.1772	2.7966	2.7966
C2	1.5353		1.5259	2.4027	3.7183	4.5841	2.1819	2.1897	2.1897	1.1007	1.1007	2.1789	2.1789
C3	2.5318	1.5259		1.4497	2.3835	3.4244	3.4880	2.8012	2.8012	2.1507	2.1507	1.1015	1.1015
O4	3.7810	2.4027	1.4497		1.4666	2.1826	4.5798	4.1218	4.1218	2.6193	2.6193	2.0917	2.0917
N5	4.9141	3.7183	2.3835	1.4666		1.1842	5.8349	5.0927	5.0927	3.9876	3.9876	2.6167	2.6167
O6	5.9133	4.5841	3.4244	2.1826	1.1842		6.7566	6.1454	6.1454	4.7029	4.7029	3.7071	3.7071
H7	1.0987	2.1819	3.4880	4.5798	5.8349	6.7566		1.7769	1.7769	2.5188	2.5188	3.8028	3.8028
H8	1.1006	2.1897	2.8012	4.1218	5.0927	6.1454	1.7769		1.7782	3.0984	2.5411	2.6153	3.1647
H9	1.1006	2.1897	2.8012	4.1218	5.0927	6.1454	1.7769	1.7782		2.5411	3.0984	3.1647	2.6153
H10	2.1772	1.1007	2.1507	2.6193	3.9876	4.7029	2.5188	3.0984	2.5411		1.7676	3.0767	2.5119
H11	2.1772	1.1007	2.1507	2.6193	3.9876	4.7029	2.5188	2.5411	3.0984	1.7676		2.5119	3.0767
H12	2.7966	2.1789	1.1015	2.0917	2.6167	3.7071	3.8028	2.6153	3.1647	3.0767	2.5119		1.7858
H13	2.7966	2.1789	1.1015	2.0917	2.6167	3.7071	3.8028	3.1647	2.6153	2.5119	3.0767	1.7858

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	111.674	C1	C2	H10	110.249
C1	C2	H11	110.249	C2	C1	H7	110.739
C2	C1	H8	111.328	C2	C1	H9	111.328
C2	C3	O4	107.976	C2	C3	H12	111.061
C2	C3	H13	111.061	C3	C2	H10	108.845
C3	C2	H11	108.845	C3	O4	N5	111.897
O4	C3	H12	109.234	O4	C3	H13	109.234
O4	N5	O6	112.590	H7	C1	H8	107.740
H7	C1	H9	107.740	H8	C1	H9	107.801
H10	C2	H11	106.842	H12	C3	H13	108.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.466
2	C	-0.286
3	C	-0.032
4	O	-0.361
5	N	0.262
6	O	-0.214
7	H	0.161
8	H	0.154
9	H	0.154
10	H	0.161
11	H	0.161
12	H	0.153
13	H	0.153

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

	x	y	z	Total
	-1.188	2.273	0.000	2.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.886	1.137	0.000
y	1.137	-38.581	0.000
z	0.000	0.000	-34.460

Traceless
	x	y	z
x	-0.365	1.137	0.000
y	1.137	-2.907	0.000
z	0.000	0.000	3.273

Polar
3z²-r²	6.545
x²-y²	1.695
xy	1.137
xz	0.000
yz	0.000

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

	x	y	z
x	8.323	-2.434	0.000
y	-2.434	8.608	0.000
z	0.000	0.000	5.532

<r²> (average value of r²) Å²

<r²>	249.044
(<r²>)^1/2	15.781

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-323.456298
Energy at 298.15K	-323.465136
HF Energy	-323.456298
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3021	34.80
2	A	3068	3008	47.64
3	A	3047	2987	34.85
4	A	3028	2968	19.09
5	A	2995	2937	20.35
6	A	2988	2930	51.83
7	A	2984	2925	15.31
8	A	1738	1704	271.49
9	A	1510	1480	6.76
10	A	1502	1472	5.73
11	A	1481	1452	0.25
12	A	1477	1448	3.68
13	A	1413	1385	5.66
14	A	1381	1353	15.23
15	A	1366	1339	7.12
16	A	1290	1265	1.81
17	A	1274	1249	6.02
18	A	1168	1145	3.26
19	A	1099	1077	4.07
20	A	1051	1031	13.85
21	A	977	958	11.72
22	A	917	899	30.24
23	A	859	842	4.11
24	A	797	781	121.70
25	A	742	728	155.47
26	A	546	536	60.25
27	A	427	418	30.99
28	A	364	357	1.83
29	A	282	277	1.84
30	A	244	239	0.96
31	A	185	181	0.29
32	A	99	97	0.81
33	A	68	67	0.07

Unscaled Zero Point Vibrational Energy (zpe) 22722.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22276.8 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 B97D3/6-31G*

A	B	C
0.24199	0.06814	0.05790

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.747	1.196	0.049
C2	1.792	-0.317	-0.194
C3	0.541	-1.045	0.303
O4	-0.625	-0.629	-0.440
N5	-1.514	0.166	0.431
O6	-2.457	0.546	-0.171
H7	2.670	1.678	-0.302
H8	1.631	1.423	1.120
H9	0.903	1.654	-0.485
H10	1.923	-0.526	-1.267
H11	2.659	-0.761	0.323
H12	0.627	-2.132	0.157
H13	0.362	-0.843	1.371

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5332	2.5580	3.0320	3.4410	4.2596	1.0991	1.1007	1.0986	2.1749	2.1766	3.5138	2.7976
C2	1.5332		1.5305	2.4492	3.3991	4.3362	2.1825	2.1861	2.1821	1.1012	1.1029	2.1857	2.1846
C3	2.5580	1.5305		1.4437	2.3890	3.4277	3.5096	2.8195	2.8356	2.1549	2.1372	1.0999	1.1021
O4	3.0320	2.4492	1.4437		1.4763	2.1934	4.0246	3.4249	2.7473	2.6809	3.3740	2.0452	2.0732
N5	3.4410	3.3991	2.3890	1.4763		1.1818	4.5091	3.4566	2.9825	3.8957	4.2762	3.1526	2.3283
O6	4.2596	4.3362	3.4277	2.1934	1.1818		5.2525	4.3760	3.5519	4.6412	5.3038	4.0980	3.5009
H7	1.0991	2.1825	3.5096	4.0246	4.5091	5.2525		1.7793	1.7769	2.5199	2.5178	4.3483	3.8061
H8	1.1007	2.1861	2.8195	3.4249	3.4566	4.3760	1.7793		1.7771	3.0955	2.5415	3.8180	2.6098
H9	1.0986	2.1821	2.8356	2.7473	2.9825	3.5519	1.7769	1.7771		2.5317	3.0936	3.8507	3.1584
H10	2.1749	1.1012	2.1549	2.6809	3.8957	4.6412	2.5199	3.0955	2.5317		1.7681	2.5075	3.0820
H11	2.1766	1.1029	2.1372	3.3740	4.2762	5.3038	2.5178	2.5415	3.0936	1.7681		2.4579	2.5264
H12	3.5138	2.1857	1.0999	2.0452	3.1526	4.0980	4.3483	3.8180	3.8507	2.5075	2.4579		1.7906
H13	2.7976	2.1846	1.1021	2.0732	2.3283	3.5009	3.8061	2.6098	3.1584	3.0820	2.5264	1.7906

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	113.219	C1	C2	H10	110.220
C1	C2	H11	110.315	C2	C1	H7	110.913
C2	C1	H8	111.157	C2	C1	H9	110.934
C2	C3	O4	110.368	C2	C3	H12	111.427
C2	C3	H13	111.355	C3	C2	H10	108.859
C3	C2	H11	107.334	C3	O4	N5	110.720
O4	C3	H12	106.582	O4	C3	H13	108.017
O4	N5	O6	111.274	H7	C1	H8	107.943
H7	C1	H9	107.933	H8	C1	H9	107.820
H10	C2	H11	106.642	H12	C3	H13	108.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	-0.276
3	C	-0.056
4	O	-0.342
5	N	0.255
6	O	-0.209
7	H	0.155
8	H	0.151
9	H	0.165
10	H	0.159
11	H	0.146
12	H	0.159
13	H	0.154

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

	x	y	z	Total
	2.102	-0.655	0.712	2.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.446	0.102	-0.643
y	0.102	-34.609	-0.913
z	-0.643	-0.913	-36.364

Traceless
	x	y	z
x	-1.959	0.102	-0.643
y	0.102	2.296	-0.913
z	-0.643	-0.913	-0.337

Polar
3z²-r²	-0.673
x²-y²	-2.837
xy	0.102
xz	-0.643
yz	-0.913

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

	x	y	z
x	9.481	-1.280	-0.014
y	-1.280	6.828	0.015
z	-0.014	0.015	5.853

<r²> (average value of r²) Å²

<r²>	195.525
(<r²>)^1/2	13.983

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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