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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-323.630394
Energy at 298.15K
HF Energy	-323.630394
Nuclear repulsion energy	235.401883

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2996	33.12
2	A'	3073	2933	47.76
3	A'	3061	2922	26.04
4	A'	3057	2917	11.48
5	A'	1805	1723	244.01
6	A'	1539	1469	16.57
7	A'	1526	1456	2.26
8	A'	1511	1442	1.77
9	A'	1438	1372	22.22
10	A'	1434	1369	3.18
11	A'	1346	1285	6.25
12	A'	1180	1126	6.68
13	A'	1100	1050	33.43
14	A'	1067	1018	3.08
15	A'	945	902	167.05
16	A'	878	838	393.88
17	A'	688	657	35.60
18	A'	396	378	0.10
19	A'	357	341	1.07
20	A'	157	150	0.52
21	A"	3135	2992	85.68
22	A"	3115	2973	1.79
23	A"	3097	2955	2.55
24	A"	1524	1455	10.50
25	A"	1340	1279	0.05
26	A"	1289	1230	0.60
27	A"	1197	1142	0.74
28	A"	903	862	1.44
29	A"	766	731	2.75
30	A"	242	231	0.00
31	A"	217	207	0.74
32	A"	101	96	1.65
33	A"	49i	47i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23286.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 22224.9 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 mPW1PW91/6-311G*

A	B	C
0.73081	0.04564	0.04401

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.933	2.182	0.000
C2	-1.505	0.722	0.000
C3	0.000	0.576	0.000
O4	0.301	-0.825	0.000
N5	1.680	-1.024	0.000
O6	1.941	-2.162	0.000
H7	-3.020	2.271	0.000
H8	-1.562	2.711	0.882
H9	-1.562	2.711	-0.882
H10	-1.908	0.206	-0.876
H11	-1.908	0.206	0.876
H12	0.443	1.038	0.887
H13	0.443	1.038	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5223	2.5132	3.7459	4.8307	5.8210	1.0910	1.0931	1.0931	2.1616	2.1616	2.7829	2.7829
C2	1.5223		1.5116	2.3769	3.6319	4.4933	2.1673	2.1765	2.1765	1.0936	1.0936	2.1637	2.1637
C3	2.5132	1.5116		1.4329	2.3203	3.3566	3.4632	2.7878	2.7878	2.1319	2.1319	1.0937	1.0937
O4	3.7459	2.3769	1.4329		1.3942	2.1167	4.5399	4.0919	4.0919	2.5901	2.5901	2.0677	2.0677
N5	4.8307	3.6319	2.3203	1.3942		1.1678	5.7403	5.0233	5.0233	3.8933	3.8933	2.5623	2.5623
O6	5.8210	4.4933	3.3566	2.1167	1.1678		6.6534	6.0655	6.0655	4.6038	4.6038	3.6425	3.6425
H7	1.0910	2.1673	3.4632	4.5399	5.7403	6.6534		1.7606	1.7606	2.5032	2.5032	3.7823	3.7823
H8	1.0931	2.1765	2.7878	4.0919	5.0233	6.0655	1.7606		1.7639	3.0792	2.5279	2.6113	3.1540
H9	1.0931	2.1765	2.7878	4.0919	5.0233	6.0655	1.7606	1.7639		2.5279	3.0792	3.1540	2.6113
H10	2.1616	1.0936	2.1319	2.5901	3.8933	4.6038	2.5032	3.0792	2.5279		1.7526	3.0543	2.4940
H11	2.1616	1.0936	2.1319	2.5901	3.8933	4.6038	2.5032	2.5279	3.0792	1.7526		2.4940	3.0543
H12	2.7829	2.1637	1.0937	2.0677	2.5623	3.6425	3.7823	2.6113	3.1540	3.0543	2.4940		1.7737
H13	2.7829	2.1637	1.0937	2.0677	2.5623	3.6425	3.7823	3.1540	2.6113	2.4940	3.0543	1.7737

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	111.864	C1	C2	H10	110.376
C1	C2	H11	110.376	C2	C1	H7	110.984
C2	C1	H8	111.597	C2	C1	H9	111.597
C2	C3	O4	107.624	C2	C3	H12	111.289
C2	C3	H13	111.289	C3	C2	H10	108.774
C3	C2	H11	108.774	C3	O4	N5	110.307
O4	C3	H12	109.113	O4	C3	H13	109.113
O4	N5	O6	111.110	H7	C1	H8	107.434
H7	C1	H9	107.434	H8	C1	H9	107.579
H10	C2	H11	106.509	H12	C3	H13	108.371

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.666
2	C	-0.478
3	C	-0.201
4	O	-0.279
5	N	0.215
6	O	-0.188
7	H	0.236
8	H	0.224
9	H	0.224
10	H	0.235
11	H	0.235
12	H	0.222
13	H	0.222

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

	x	y	z	Total
	-1.399	2.452	0.000	2.823
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.905	1.634	0.000
y	1.634	-39.694	0.000
z	0.000	0.000	-34.595

Traceless
	x	y	z
x	-0.761	1.634	0.000
y	1.634	-3.444	0.000
z	0.000	0.000	4.205

Polar
3z²-r²	8.410
x²-y²	1.789
xy	1.634
xz	0.000
yz	0.000

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

	x	y	z
x	8.146	-2.114	0.000
y	-2.114	8.393	0.000
z	0.000	0.000	5.602

<r²> (average value of r²) Å²

<r²>	242.291
(<r²>)^1/2	15.566

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-323.632039
Energy at 298.15K	-323.641092
HF Energy	-323.632039
Nuclear repulsion energy	242.333270

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	2999	33.97
2	A	3133	2990	49.23
3	A	3125	2983	24.47
4	A	3098	2956	16.69
5	A	3069	2929	29.87
6	A	3060	2920	27.14
7	A	3059	2919	17.27
8	A	1812	1730	262.01
9	A	1528	1458	10.90
10	A	1521	1452	11.47
11	A	1507	1438	3.05
12	A	1496	1428	3.49
13	A	1435	1370	8.76
14	A	1418	1354	10.14
15	A	1394	1330	1.22
16	A	1323	1263	4.93
17	A	1311	1251	9.66
18	A	1200	1146	9.29
19	A	1132	1080	11.23
20	A	1107	1057	26.70
21	A	1025	978	7.77
22	A	943	900	108.43
23	A	892	851	3.73
24	A	860	821	360.35
25	A	789	753	25.20
26	A	631	602	32.82
27	A	460	439	6.59
28	A	387	369	2.52
29	A	283	271	0.88
30	A	245	234	0.81
31	A	184	175	0.52
32	A	111	106	1.04
33	A	52	50	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23365.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 22300.2 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 mPW1PW91/6-311G*

A	B	C
0.26028	0.06777	0.05845

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.185	-0.917	0.180
C2	-1.752	0.459	-0.311
C3	-0.404	0.891	0.223
O4	0.575	-0.029	-0.287
N5	1.791	0.204	0.310
O6	2.564	-0.555	-0.142
H7	-3.165	-1.183	-0.219
H8	-2.252	-0.943	1.271
H9	-1.475	-1.684	-0.131
H10	-1.718	0.478	-1.404
H11	-2.481	1.217	-0.008
H12	-0.139	1.896	-0.112
H13	-0.373	0.862	1.315

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5237	2.5385	2.9366	4.1332	4.7736	1.0914	1.0931	1.0903	2.1619	2.1619	3.4908	2.7808
C2	1.5237		1.5132	2.3773	3.6062	4.4367	2.1685	2.1725	2.1678	1.0936	1.0946	2.1697	2.1694
C3	2.5385	1.5132		1.4363	2.3015	3.3214	3.4820	2.8073	2.8111	2.1318	2.1157	1.0920	1.0928
O4	2.9366	2.3773	1.4363		1.3752	2.0630	3.9147	3.3550	2.6393	2.6000	3.3118	2.0605	2.0634
N5	4.1332	3.6062	2.3015	1.3752		1.1741	5.1740	4.3113	3.7983	3.9152	4.4024	2.6016	2.4751
O6	4.7736	4.4367	3.3214	2.0630	1.1741		5.7640	5.0340	4.1938	4.5822	5.3491	3.6495	3.5717
H7	1.0914	2.1685	3.4820	3.9147	5.1740	5.7640		1.7639	1.7648	2.5017	2.5042	4.3190	3.7854
H8	1.0931	2.1725	2.8073	3.3550	4.3113	5.0340	1.7639		1.7655	3.0759	2.5203	3.8002	2.6058
H9	1.0903	2.1678	2.8111	2.6393	3.7983	4.1938	1.7648	1.7655		2.5204	3.0722	3.8213	3.1278
H10	2.1619	1.0936	2.1318	2.6000	3.9152	4.5822	2.5017	3.0759	2.5204		1.7546	2.4849	3.0573
H11	2.1619	1.0946	2.1157	3.3118	4.4024	5.3491	2.5042	2.5203	3.0722	1.7546		2.4412	2.5135
H12	3.4908	2.1697	1.0920	2.0605	2.6016	3.6495	4.3190	3.8002	3.8213	2.4849	2.4412		1.7777
H13	2.7808	2.1694	1.0928	2.0634	2.4751	3.5717	3.7854	2.6058	3.1278	3.0573	2.5135	1.7777

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	113.412	C1	C2	H10	110.298
C1	C2	H11	110.242	C2	C1	H7	110.958
C2	C1	H8	111.171	C2	C1	H9	110.972
C2	C3	O4	107.382	C2	C3	H12	111.758
C2	C3	H13	111.692	C3	C2	H10	108.660
C3	C2	H11	107.350	C3	O4	N5	109.871
O4	C3	H12	108.402	O4	C3	H13	108.588
O4	N5	O6	107.787	H7	C1	H8	107.694
H7	C1	H9	107.983	H8	C1	H9	107.917
H10	C2	H11	106.610	H12	C3	H13	108.909

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.667
2	C	-0.450
3	C	-0.244
4	O	-0.264
5	N	0.207
6	O	-0.186
7	H	0.231
8	H	0.222
9	H	0.234
10	H	0.234
11	H	0.223
12	H	0.235
13	H	0.224

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

	x	y	z	Total
	2.370	-0.908	0.768	2.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.629	0.503	-0.649
y	0.503	-34.804	-0.779
z	-0.649	-0.779	-36.996

Traceless
	x	y	z
x	-2.729	0.503	-0.649
y	0.503	3.009	-0.779
z	-0.649	-0.779	-0.280

Polar
3z²-r²	-0.559
x²-y²	-3.825
xy	0.503
xz	-0.649
yz	-0.779

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

	x	y	z
x	9.151	-1.094	-0.012
y	-1.094	6.822	-0.038
z	-0.012	-0.038	5.963

<r²> (average value of r²) Å²

<r²>	194.287
(<r²>)^1/2	13.939

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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