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 mPW1PW91/3-21G

	hartrees
Energy at 0K	-321.756809
Energy at 298.15K
HF Energy	-321.756809
Nuclear repulsion energy	230.000431

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3012	21.06
2	A'	3101	2960	19.84
3	A'	3080	2940	19.10
4	A'	3072	2933	13.26
5	A'	1577	1505	11.72
6	A'	1567	1496	0.88
7	A'	1556	1486	3.07
8	A'	1495	1427	97.31
9	A'	1470	1403	26.69
10	A'	1409	1345	36.29
11	A'	1359	1297	18.32
12	A'	1171	1118	0.07
13	A'	1055	1007	5.53
14	A'	1025	978	31.15
15	A'	942	900	101.89
16	A'	867	828	324.26
17	A'	619	591	8.19
18	A'	369	352	0.62
19	A'	349	333	0.80
20	A'	145	138	0.17
21	A"	3163	3019	49.58
22	A"	3136	2993	0.03
23	A"	3122	2981	10.30
24	A"	1571	1500	12.44
25	A"	1364	1302	0.16
26	A"	1291	1233	0.09
27	A"	1187	1133	0.04
28	A"	935	893	1.94
29	A"	792	756	5.52
30	A"	242	231	0.00
31	A"	197	188	1.25
32	A"	100	95	1.67
33	A"	67i	64i	0.41

Unscaled Zero Point Vibrational Energy (zpe) 23206.8 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 22153.2 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 mPW1PW91/3-21G

A	B	C
0.69043	0.04389	0.04226

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	2.273	0.000
C2	-1.513	0.783	0.000
C3	0.000	0.602	0.000
O4	0.231	-0.853	0.000
N5	1.708	-1.081	0.000
O6	1.937	-2.271	0.000
H7	-2.973	2.397	0.000
H8	-1.487	2.775	0.888
H9	-1.487	2.775	-0.888
H10	-1.924	0.285	-0.884
H11	-1.924	0.285	0.884
H12	0.447	1.051	0.892
H13	0.447	1.051	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5353	2.5204	3.7757	4.9163	5.9388	1.0937	1.0955	1.0955	2.1757	2.1757	2.7812	2.7812
C2	1.5353		1.5241	2.3918	3.7220	4.6083	2.1763	2.1802	2.1802	1.0946	1.0946	2.1703	2.1703
C3	2.5204	1.5241		1.4731	2.3976	3.4649	3.4735	2.7786	2.7786	2.1408	2.1408	1.0943	1.0943
O4	3.7757	2.3918	1.4731		1.4946	2.2186	4.5643	4.1110	4.1110	2.5922	2.5922	2.1139	2.1139
N5	4.9163	3.7220	2.3976	1.4946		1.2119	5.8322	5.0854	5.0854	3.9797	3.9797	2.6327	2.6327
O6	5.9388	4.6083	3.4649	2.2186	1.2119		6.7756	6.1621	6.1621	4.7142	4.7142	3.7486	3.7486
H7	1.0937	2.1763	3.4735	4.5643	5.8322	6.7756		1.7720	1.7720	2.5188	2.5188	3.7825	3.7825
H8	1.0955	2.1802	2.7786	4.1110	5.0854	6.1621	1.7720		1.7756	3.0867	2.5279	2.5905	3.1431
H9	1.0955	2.1802	2.7786	4.1110	5.0854	6.1621	1.7720	1.7756		2.5279	3.0867	3.1431	2.5905
H10	2.1757	1.0946	2.1408	2.5922	3.9797	4.7142	2.5188	3.0867	2.5279		1.7670	3.0597	2.4919
H11	2.1757	1.0946	2.1408	2.5922	3.9797	4.7142	2.5188	2.5279	3.0867	1.7670		2.4919	3.0597
H12	2.7812	2.1703	1.0943	2.1139	2.6327	3.7486	3.7825	2.5905	3.1431	3.0597	2.4919		1.7841
H13	2.7812	2.1703	1.0943	2.1139	2.6327	3.7486	3.7825	3.1431	2.5905	2.4919	3.0597	1.7841

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	110.934	C1	C2	H10	110.525
C1	C2	H11	110.525	C2	C1	H7	110.625
C2	C1	H8	110.831	C2	C1	H9	110.831
C2	C3	O4	105.869	C2	C3	H12	110.892
C2	C3	H13	110.892	C3	C2	H10	108.559
C3	C2	H11	108.559	C3	O4	N5	107.781
O4	C3	H12	109.970	O4	C3	H13	109.970
O4	N5	O6	109.676	H7	C1	H8	108.086
H7	C1	H9	108.086	H8	C1	H9	108.278
H10	C2	H11	107.643	H12	C3	H13	109.209

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.637
2	C	-0.478
3	C	-0.166
4	O	-0.371
5	N	0.309
6	O	-0.261
7	H	0.229
8	H	0.217
9	H	0.217
10	H	0.241
11	H	0.241
12	H	0.229
13	H	0.229

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

	x	y	z	Total
	-1.054	2.579	0.000	2.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.863	1.278	0.000
y	1.278	-39.238	0.000
z	0.000	0.000	-34.473

Traceless
	x	y	z
x	-0.007	1.278	0.000
y	1.278	-3.570	0.000
z	0.000	0.000	3.577

Polar
3z²-r²	7.155
x²-y²	2.375
xy	1.278
xz	0.000
yz	0.000

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

	x	y	z
x	7.480	-2.373	0.000
y	-2.373	7.910	0.000
z	0.000	0.000	4.836

<r²> (average value of r²) Å²

<r²>	250.415
(<r²>)^1/2	15.825

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-321.760114
Energy at 298.15K	-321.769149
HF Energy	-321.760114
Nuclear repulsion energy	238.414897

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3028	19.32
2	A	3155	3011	30.47
3	A	3141	2999	18.32
4	A	3127	2985	6.11
5	A	3085	2945	20.78
6	A	3078	2938	7.73
7	A	3077	2937	22.28
8	A	1579	1507	12.86
9	A	1566	1495	12.62
10	A	1542	1472	4.92
11	A	1540	1470	6.05
12	A	1505	1437	126.34
13	A	1460	1394	12.81
14	A	1415	1351	10.42
15	A	1404	1340	19.87
16	A	1338	1277	0.76
17	A	1305	1246	5.25
18	A	1199	1144	5.30
19	A	1132	1081	7.23
20	A	1079	1030	14.15
21	A	986	941	39.65
22	A	966	922	49.91
23	A	885	845	2.20
24	A	856	817	302.20
25	A	805	768	6.97
26	A	589	562	5.59
27	A	456	435	4.10
28	A	362	346	3.41
29	A	277	265	1.45
30	A	263	251	2.40
31	A	180	172	0.52
32	A	113	108	1.64
33	A	62	59	0.14

Unscaled Zero Point Vibrational Energy (zpe) 23348.2 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 22288.2 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 mPW1PW91/3-21G

A	B	C
0.24570	0.06775	0.05808

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.151	-0.954	0.190
C2	-1.798	0.449	-0.313
C3	-0.453	0.916	0.221
O4	0.541	-0.025	-0.304
N5	1.814	0.223	0.320
O6	2.634	-0.546	-0.142
H7	-3.118	-1.278	-0.206
H8	-2.205	-0.972	1.284
H9	-1.385	-1.665	-0.129
H10	-1.759	0.458	-1.407
H11	-2.560	1.175	-0.003
H12	-0.218	1.930	-0.116
H13	-0.435	0.891	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5310	2.5257	2.8898	4.1374	4.8131	1.0944	1.0959	1.0931	2.1674	2.1759	3.4853	2.7596
C2	1.5310		1.5201	2.3859	3.6730	4.5448	2.1767	2.1758	2.1620	1.0954	1.0973	2.1748	2.1688
C3	2.5257	1.5201		1.4662	2.3724	3.4351	3.4785	2.7862	2.7670	2.1369	2.1342	1.0943	1.0948
O4	2.8898	2.3859	1.4662		1.4390	2.1629	3.8689	3.3104	2.5359	2.5959	3.3382	2.1056	2.1011
N5	4.1374	3.6730	2.3724	1.4390		1.2157	5.1819	4.3020	3.7415	3.9749	4.4873	2.6888	2.5483
O6	4.8131	4.5448	3.4351	2.1629	1.2157		5.7984	5.0623	4.1714	4.6802	5.4730	3.7769	3.6888
H7	1.0944	2.1767	3.4785	3.8689	5.1819	5.7984		1.7743	1.7776	2.5112	2.5240	4.3262	3.7712
H8	1.0959	2.1758	2.7862	3.3104	4.3020	5.0623	1.7743		1.7752	3.0802	2.5278	3.7857	2.5701
H9	1.0931	2.1620	2.7670	2.5359	3.7415	4.1714	1.7776	1.7752		2.5067	3.0762	3.7805	3.0866
H10	2.1674	1.0954	2.1369	2.5959	3.9749	4.6802	2.5112	3.0802	2.5067		1.7684	2.4920	3.0585
H11	2.1759	1.0973	2.1342	3.3382	4.4873	5.4730	2.5240	2.5278	3.0762	1.7684		2.4636	2.5167
H12	3.4853	2.1748	1.0943	2.1056	2.6888	3.7769	4.3262	3.7857	3.7805	2.4920	2.4636		1.7820
H13	2.7596	2.1688	1.0948	2.1011	2.5483	3.6888	3.7712	2.5701	3.0866	3.0585	2.5167	1.7820

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	111.743	C1	C2	H10	110.116
C1	C2	H11	110.680	C2	C1	H7	110.916
C2	C1	H8	110.747	C2	C1	H9	109.824
C2	C3	O4	106.042	C2	C3	H12	111.541
C2	C3	H13	111.031	C3	C2	H10	108.488
C3	C2	H11	108.164	C3	O4	N5	109.493
O4	C3	H12	109.786	O4	C3	H13	109.402
O4	N5	O6	108.836	H7	C1	H8	108.204
H7	C1	H9	108.700	H8	C1	H9	108.378
H10	C2	H11	107.518	H12	C3	H13	108.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.629
2	C	-0.472
3	C	-0.186
4	O	-0.358
5	N	0.313
6	O	-0.261
7	H	0.220
8	H	0.213
9	H	0.228
10	H	0.239
11	H	0.223
12	H	0.239
13	H	0.230

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

	x	y	z	Total
	2.146	-0.764	1.029	2.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.000	0.238	-0.892
y	0.238	-34.366	-0.867
z	-0.892	-0.867	-36.745

Traceless
	x	y	z
x	-2.444	0.238	-0.892
y	0.238	3.007	-0.867
z	-0.892	-0.867	-0.563

Polar
3z²-r²	-1.125
x²-y²	-3.634
xy	0.238
xz	-0.892
yz	-0.867

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

	x	y	z
x	8.652	-1.284	-0.013
y	-1.284	5.948	-0.010
z	-0.013	-0.010	5.154

<r²> (average value of r²) Å²

<r²>	195.149
(<r²>)^1/2	13.970

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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