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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-323.562382
Energy at 298.15K
HF Energy	-323.562382
Nuclear repulsion energy	235.036854

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3010	23.61
2	A'	3086	2936	32.70
3	A'	3072	2923	28.25
4	A'	3068	2919	9.20
5	A'	1802	1715	214.79
6	A'	1534	1460	13.06
7	A'	1522	1449	1.67
8	A'	1510	1437	1.78
9	A'	1433	1364	0.46
10	A'	1430	1361	22.58
11	A'	1339	1274	10.17
12	A'	1179	1122	7.03
13	A'	1101	1048	32.35
14	A'	1067	1015	3.18
15	A'	954	908	307.11
16	A'	904	860	235.76
17	A'	691	658	15.22
18	A'	399	379	0.27
19	A'	356	339	0.57
20	A'	157	149	0.48
21	A"	3155	3002	57.82
22	A"	3134	2982	6.52
23	A"	3115	2964	5.59
24	A"	1518	1444	8.31
25	A"	1329	1265	0.00
26	A"	1277	1215	0.36
27	A"	1193	1135	0.56
28	A"	900	857	1.43
29	A"	767	730	2.93
30	A"	240	229	0.01
31	A"	218	208	0.72
32	A"	100	95	1.55
33	A"	63i	60i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23324.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 22193.6 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 mPW1PW91/6-31G**

A	B	C
0.72695	0.04558	0.04394

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.948	2.173	0.000
C2	-1.509	0.713	0.000
C3	0.000	0.580	0.000
O4	0.309	-0.822	0.000
N5	1.686	-1.011	0.000
O6	1.950	-2.160	0.000
H7	-3.037	2.251	0.000
H8	-1.578	2.702	0.883
H9	-1.578	2.702	-0.883
H10	-1.908	0.195	-0.878
H11	-1.908	0.195	0.878
H12	0.439	1.048	0.887
H13	0.439	1.048	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5243	2.5160	3.7496	4.8313	5.8281	1.0918	1.0939	1.0939	2.1637	2.1637	2.7836	2.7836
C2	1.5243		1.5144	2.3788	3.6302	4.4963	2.1681	2.1770	2.1770	1.0944	1.0944	2.1660	2.1660
C3	2.5160	1.5144		1.4356	2.3183	3.3634	3.4662	2.7878	2.7878	2.1349	2.1349	1.0949	1.0949
O4	3.7496	2.3788	1.4356		1.3902	2.1176	4.5426	4.0934	4.0934	2.5919	2.5919	2.0738	2.0738
N5	4.8313	3.6302	2.3183	1.3902		1.1793	5.7399	5.0220	5.0220	3.8911	3.8911	2.5658	2.5658
O6	5.8281	4.4963	3.3634	2.1176	1.1793		6.6578	6.0718	6.0718	4.6043	4.6043	3.6559	3.6559
H7	1.0918	2.1681	3.4662	4.5426	5.7399	6.6578		1.7638	1.7638	2.5041	2.5041	3.7834	3.7834
H8	1.0939	2.1770	2.7878	4.0934	5.0220	6.0718	1.7638		1.7665	3.0807	2.5278	2.6082	3.1524
H9	1.0939	2.1770	2.7878	4.0934	5.0220	6.0718	1.7638	1.7665		2.5278	3.0807	3.1524	2.6082
H10	2.1637	1.0944	2.1349	2.5919	3.8911	4.6043	2.5041	3.0807	2.5278		1.7555	3.0575	2.4965
H11	2.1637	1.0944	2.1349	2.5919	3.8911	4.6043	2.5041	2.5278	3.0807	1.7555		2.4965	3.0575
H12	2.7836	2.1660	1.0949	2.0738	2.5658	3.6559	3.7834	2.6082	3.1524	3.0575	2.4965		1.7748
H13	2.7836	2.1660	1.0949	2.0738	2.5658	3.6559	3.7834	3.1524	2.6082	2.4965	3.0575	1.7748

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	111.788	C1	C2	H10	110.354
C1	C2	H11	110.354	C2	C1	H7	110.862
C2	C1	H8	111.448	C2	C1	H9	111.448
C2	C3	O4	107.458	C2	C3	H12	111.199
C2	C3	H13	111.199	C3	C2	H10	108.771
C3	C2	H11	108.771	C3	O4	N5	110.247
O4	C3	H12	109.337	O4	C3	H13	109.337
O4	N5	O6	110.738	H7	C1	H8	107.600
H7	C1	H9	107.600	H8	C1	H9	107.694
H10	C2	H11	106.647	H12	C3	H13	108.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.409
2	C	-0.279
3	C	0.022
4	O	-0.385
5	N	0.304
6	O	-0.260
7	H	0.145
8	H	0.138
9	H	0.138
10	H	0.151
11	H	0.151
12	H	0.142
13	H	0.142

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

	x	y	z	Total
	-1.533	2.537	0.000	2.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.479	1.731	0.000
y	1.731	-38.960	0.000
z	0.000	0.000	-34.341

Traceless
	x	y	z
x	-0.829	1.731	0.000
y	1.731	-3.050	0.000
z	0.000	0.000	3.879

Polar
3z²-r²	7.758
x²-y²	1.481
xy	1.731
xz	0.000
yz	0.000

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

	x	y	z
x	7.893	-2.092	0.000
y	-2.092	8.068	0.000
z	0.000	0.000	5.471

<r²> (average value of r²) Å²

<r²>	242.332
(<r²>)^1/2	15.567

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-323.564259
Energy at 298.15K	-323.573329
HF Energy	-323.564259
Nuclear repulsion energy	242.155811

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3013	23.70
2	A	3156	3003	33.79
3	A	3139	2987	20.97
4	A	3119	2967	12.45
5	A	3078	2929	32.37
6	A	3075	2926	22.56
7	A	3073	2924	9.58
8	A	1810	1722	232.52
9	A	1523	1449	8.10
10	A	1516	1443	9.00
11	A	1502	1429	1.93
12	A	1494	1421	2.67
13	A	1434	1365	7.18
14	A	1416	1347	10.51
15	A	1389	1322	2.13
16	A	1317	1253	4.16
17	A	1302	1239	10.81
18	A	1199	1141	10.07
19	A	1131	1076	12.75
20	A	1109	1055	26.26
21	A	1023	974	6.73
22	A	950	904	181.36
23	A	892	849	2.23
24	A	884	841	285.71
25	A	792	754	7.29
26	A	637	606	15.97
27	A	462	440	4.09
28	A	388	369	3.18
29	A	286	272	0.61
30	A	243	231	0.81
31	A	185	176	0.47
32	A	110	105	0.91
33	A	58	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23428.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 22292.3 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 mPW1PW91/6-31G**

A	B	C
0.25733	0.06820	0.05864

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.184	-0.919	0.183
C2	-1.753	0.457	-0.313
C3	-0.404	0.894	0.221
O4	0.575	-0.027	-0.288
N5	1.791	0.207	0.315
O6	2.565	-0.559	-0.144
H7	-3.165	-1.188	-0.217
H8	-2.251	-0.941	1.274
H9	-1.471	-1.685	-0.127
H10	-1.719	0.473	-1.407
H11	-2.484	1.215	-0.010
H12	-0.145	1.902	-0.115
H13	-0.377	0.869	1.314

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5253	2.5420	2.9383	4.1334	4.7740	1.0923	1.0939	1.0915	2.1639	2.1640	3.4944	2.7833
C2	1.5253		1.5156	2.3786	3.6077	4.4391	2.1698	2.1731	2.1689	1.0945	1.0953	2.1714	2.1709
C3	2.5420	1.5156		1.4380	2.3015	3.3252	3.4857	2.8088	2.8130	2.1344	2.1172	1.0936	1.0942
O4	2.9383	2.3786	1.4380		1.3770	2.0642	3.9167	3.3561	2.6383	2.6007	3.3135	2.0669	2.0688
N5	4.1334	3.6077	2.3015	1.3770		1.1818	5.1753	4.3090	3.7961	3.9181	4.4037	2.6087	2.4768
O6	4.7740	4.4391	3.3252	2.0642	1.1818		5.7645	5.0346	4.1898	4.5832	5.3528	3.6603	3.5805
H7	1.0923	2.1698	3.4857	3.9167	5.1753	5.7645		1.7664	1.7679	2.5032	2.5060	4.3221	3.7879
H8	1.0939	2.1731	2.8088	3.3561	4.3090	5.0346	1.7664		1.7679	3.0776	2.5205	3.8014	2.6056
H9	1.0915	2.1689	2.8130	2.6383	3.7961	4.1898	1.7679	1.7679		2.5214	3.0742	3.8247	3.1302
H10	2.1639	1.0945	2.1344	2.6007	3.9181	4.5832	2.5032	3.0776	2.5214		1.7569	2.4877	3.0598
H11	2.1640	1.0953	2.1172	3.3135	4.4037	5.3528	2.5060	2.5205	3.0742	1.7569		2.4403	2.5126
H12	3.4944	2.1714	1.0936	2.0669	2.6087	3.6603	4.3221	3.8014	3.8247	2.4877	2.4403		1.7791
H13	2.7833	2.1709	1.0942	2.0688	2.4768	3.5805	3.7879	2.6056	3.1302	3.0598	2.5126	1.7791

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	113.423	C1	C2	H10	110.289
C1	C2	H11	110.248	C2	C1	H7	110.892
C2	C1	H8	111.054	C2	C1	H9	110.867
C2	C3	O4	107.253	C2	C3	H12	111.632
C2	C3	H13	111.546	C3	C2	H10	108.645
C3	C2	H11	107.269	C3	O4	N5	109.667
O4	C3	H12	108.700	O4	C3	H13	108.810
O4	N5	O6	107.301	H7	C1	H8	107.803
H7	C1	H9	108.107	H8	C1	H9	107.987
H10	C2	H11	106.701	H12	C3	H13	108.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.263
3	C	-0.012
4	O	-0.362
5	N	0.295
6	O	-0.255
7	H	0.140
8	H	0.135
9	H	0.149
10	H	0.149
11	H	0.136
12	H	0.147
13	H	0.145

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

	x	y	z	Total
	2.478	-0.911	0.728	2.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.285	0.522	-0.628
y	0.522	-34.277	-0.806
z	-0.628	-0.806	-36.423

Traceless
	x	y	z
x	-2.935	0.522	-0.628
y	0.522	3.077	-0.806
z	-0.628	-0.806	-0.142

Polar
3z²-r²	-0.283
x²-y²	-4.008
xy	0.522
xz	-0.628
yz	-0.806

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

	x	y	z
x	8.890	-1.085	0.012
y	-1.085	6.579	-0.022
z	0.012	-0.022	5.730

<r²> (average value of r²) Å²

<r²>	193.501
(<r²>)^1/2	13.910

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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