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 LSDA/3-21G

	hartrees
Energy at 0K	-320.186473
Energy at 298.15K
HF Energy	-320.186473
Nuclear repulsion energy	229.922030

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3027	12.62
2	A'	3005	2956	16.17
3	A'	2984	2935	10.46
4	A'	2963	2914	18.01
5	A'	1509	1485	13.51
6	A'	1497	1472	9.96
7	A'	1490	1465	3.28
8	A'	1471	1447	133.88
9	A'	1404	1381	25.86
10	A'	1348	1326	21.35
11	A'	1294	1273	13.27
12	A'	1145	1126	0.07
13	A'	1067	1049	2.40
14	A'	1020	1003	29.09
15	A'	926	910	72.26
16	A'	841	828	252.50
17	A'	586	576	14.04
18	A'	358	352	0.16
19	A'	336	330	1.99
20	A'	142	140	0.12
21	A"	3069	3019	30.20
22	A"	3043	2993	0.22
23	A"	3008	2958	14.43
24	A"	1502	1477	16.33
25	A"	1306	1285	0.21
26	A"	1236	1216	0.01
27	A"	1138	1120	0.15
28	A"	898	884	2.09
29	A"	769	756	7.36
30	A"	234	231	0.01
31	A"	208	205	1.17
32	A"	100	99	1.19
33	A"	94i	93i	0.19

Unscaled Zero Point Vibrational Energy (zpe) 22438.5 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 22070.5 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 LSDA/3-21G

A	B	C
0.67986	0.04415	0.04247

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.771	2.334	0.000
C2	-1.489	0.839	0.000
C3	0.000	0.582	0.000
O4	0.165	-0.867	0.000
N5	1.666	-1.131	0.000
O6	1.878	-2.327	0.000
H7	-2.855	2.536	0.000
H8	-1.334	2.815	0.894
H9	-1.334	2.815	-0.894
H10	-1.931	0.355	-0.890
H11	-1.931	0.355	0.890
H12	0.470	1.029	0.898
H13	0.470	1.029	-0.898

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5211	2.4911	3.7415	4.8806	5.9194	1.1029	1.1056	1.1056	2.1758	2.1758	2.7445	2.7445
C2	1.5211		1.5115	2.3771	3.7201	4.6221	2.1784	2.1745	2.1745	1.1054	1.1054	2.1635	2.1635
C3	2.4911	1.5115		1.4591	2.3897	3.4626	3.4599	2.7505	2.7505	2.1384	2.1384	1.1074	1.1074
O4	3.7415	2.3771	1.4591		1.5240	2.2503	4.5507	4.0755	4.0755	2.5848	2.5848	2.1200	2.1200
N5	4.8806	3.7201	2.3897	1.5240		1.2145	5.8216	5.0370	5.0370	3.9926	3.9926	2.6269	2.6269
O6	5.9194	4.6221	3.4626	2.2503	1.2145		6.7863	6.1284	6.1284	4.7429	4.7429	3.7480	3.7480
H7	1.1029	2.1784	3.4599	4.5507	5.8216	6.7863		1.7867	1.7867	2.5306	2.5306	3.7597	3.7597
H8	1.1056	2.1745	2.7505	4.0755	5.0370	6.1284	1.7867		1.7881	3.0973	2.5317	2.5388	3.1076
H9	1.1056	2.1745	2.7505	4.0755	5.0370	6.1284	1.7867	1.7881		2.5317	3.0973	3.1076	2.5388
H10	2.1758	1.1054	2.1384	2.5848	3.9926	4.7429	2.5306	3.0973	2.5317		1.7806	3.0684	2.4934
H11	2.1758	1.1054	2.1384	2.5848	3.9926	4.7429	2.5306	2.5317	3.0973	1.7806		2.4934	3.0684
H12	2.7445	2.1635	1.1074	2.1200	2.6269	3.7480	3.7597	2.5388	3.1076	3.0684	2.4934		1.7961
H13	2.7445	2.1635	1.1074	2.1200	2.6269	3.7480	3.7597	3.1076	2.5388	2.4934	3.0684	1.7961

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	110.460	C1	C2	H10	110.878
C1	C2	H11	110.878	C2	C1	H7	111.239
C2	C1	H8	110.771	C2	C1	H9	110.771
C2	C3	O4	106.286	C2	C3	H12	110.457
C2	C3	H13	110.457	C3	C2	H10	108.613
C3	C2	H11	108.613	C3	O4	N5	106.445
O4	C3	H12	110.635	O4	C3	H13	110.635
O4	N5	O6	109.999	H7	C1	H8	107.998
H7	C1	H9	107.998	H8	C1	H9	107.933
H10	C2	H11	107.297	H12	C3	H13	108.379

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.637
2	C	-0.466
3	C	-0.199
4	O	-0.305
5	N	0.249
6	O	-0.226
7	H	0.228
8	H	0.217
9	H	0.217
10	H	0.235
11	H	0.235
12	H	0.226
13	H	0.226

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

	x	y	z	Total
	-0.995	2.342	0.000	2.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.788	0.916	0.000
y	0.916	-38.731	0.000
z	0.000	0.000	-34.549

Traceless
	x	y	z
x	-0.148	0.916	0.000
y	0.916	-3.063	0.000
z	0.000	0.000	3.211

Polar
3z²-r²	6.421
x²-y²	1.943
xy	0.916
xz	0.000
yz	0.000

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

	x	y	z
x	7.692	-2.524	0.000
y	-2.524	8.338	0.000
z	0.000	0.000	4.984

<r²> (average value of r²) Å²

<r²>	249.204
(<r²>)^1/2	15.786

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-320.193015
Energy at 298.15K	-320.201980
HF Energy	-320.193015
Nuclear repulsion energy	240.052916

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3038	9.40
2	A	3072	3022	18.89
3	A	3042	2993	7.21
4	A	3031	2982	13.30
5	A	2995	2946	14.17
6	A	2989	2940	6.75
7	A	2954	2906	17.32
8	A	1511	1486	17.13
9	A	1495	1471	48.86
10	A	1487	1462	136.22
11	A	1471	1447	4.78
12	A	1458	1435	5.83
13	A	1393	1370	19.96
14	A	1354	1331	3.00
15	A	1340	1318	13.24
16	A	1281	1260	2.21
17	A	1255	1235	3.78
18	A	1154	1135	1.74
19	A	1095	1077	5.59
20	A	1070	1053	14.44
21	A	968	952	24.42
22	A	931	916	35.62
23	A	892	877	2.18
24	A	829	816	203.33
25	A	775	762	9.26
26	A	564	555	5.77
27	A	447	440	5.84
28	A	365	359	4.84
29	A	290	285	3.35
30	A	267	262	2.02
31	A	193	190	0.55
32	A	92	91	1.22
33	A	67	65	0.14

Unscaled Zero Point Vibrational Energy (zpe) 22608.5 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 22237.7 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 LSDA/3-21G

A	B	C
0.23565	0.07226	0.06073

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

Geometric Data calculated at LSDA/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.105	-0.958	0.190
C2	-1.793	0.443	-0.306
C3	-0.462	0.913	0.219
O4	0.517	-0.024	-0.315
N5	1.793	0.227	0.319
O6	2.626	-0.535	-0.138
H7	-3.075	-1.311	-0.199
H8	-2.145	-0.980	1.294
H9	-1.314	-1.650	-0.143
H10	-1.760	0.459	-1.410
H11	-2.570	1.162	0.016
H12	-0.228	1.941	-0.114
H13	-0.437	0.878	1.324

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5188	2.4912	2.8291	4.0763	4.7615	1.1030	1.1048	1.1026	2.1655	2.1777	3.4671	2.7282
C2	1.5188		1.5066	2.3567	3.6461	4.5290	2.1752	2.1699	2.1528	1.1050	1.1065	2.1747	2.1649
C3	2.4912	1.5066		1.4569	2.3585	3.4294	3.4575	2.7520	2.7253	2.1328	2.1325	1.1049	1.1058
O4	2.8291	2.3567	1.4569		1.4466	2.1772	3.8174	3.2536	2.4541	2.5729	3.3234	2.1109	2.1000
N5	4.0763	3.6461	2.3585	1.4466		1.2190	5.1313	4.2320	3.6587	3.9584	4.4717	2.6844	2.5304
O6	4.7615	4.5290	3.4294	2.1772	1.2190		5.7539	5.0008	4.0942	4.6740	5.4682	3.7783	3.6765
H7	1.1030	2.1752	3.4575	3.8174	5.1313	5.7539		1.7903	1.7946	2.5156	2.5334	4.3228	3.7516
H8	1.1048	2.1699	2.7520	3.2536	4.2320	5.0008	1.7903		1.7901	3.0875	2.5307	3.7667	2.5241
H9	1.1026	2.1528	2.7253	2.4541	3.6587	4.0942	1.7946	1.7901		2.5003	3.0837	3.7509	3.0516
H10	2.1655	1.1050	2.1328	2.5729	3.9584	4.6740	2.5156	3.0875	2.5003		1.7842	2.4946	3.0668
H11	2.1777	1.1065	2.1325	3.3234	4.4717	5.4682	2.5334	2.5307	3.0837	1.7842		2.4712	2.5186
H12	3.4671	2.1747	1.1049	2.1109	2.6844	3.7783	4.3228	3.7667	3.7509	2.4946	2.4712		1.8005
H13	2.7282	2.1649	1.1058	2.1000	2.5304	3.6765	3.7516	2.5241	3.0516	3.0668	2.5186	1.8005

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	110.859	C1	C2	H10	110.245
C1	C2	H11	111.123	C2	C1	H7	111.133
C2	C1	H8	110.606	C2	C1	H9	109.391
C2	C3	O4	105.348	C2	C3	H12	111.842
C2	C3	H13	110.998	C3	C2	H10	108.527
C3	C2	H11	108.416	C3	O4	N5	108.642
O4	C3	H12	110.220	O4	C3	H13	109.299
O4	N5	O6	109.230	H7	C1	H8	108.368
H7	C1	H9	108.907	H8	C1	H9	108.373
H10	C2	H11	107.565	H12	C3	H13	109.067

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.629
2	C	-0.456
3	C	-0.220
4	O	-0.288
5	N	0.254
6	O	-0.224
7	H	0.219
8	H	0.214
9	H	0.219
10	H	0.232
11	H	0.220
12	H	0.235
13	H	0.223

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

	x	y	z	Total
	1.923	-0.618	0.833	2.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.374	0.039	-0.705
y	0.039	-34.556	-0.884
z	-0.705	-0.884	-36.709

Traceless
	x	y	z
x	-1.741	0.039	-0.705
y	0.039	2.485	-0.884
z	-0.705	-0.884	-0.744

Polar
3z²-r²	-1.488
x²-y²	-2.818
xy	0.039
xz	-0.705
yz	-0.884

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

	x	y	z
x	9.049	-1.340	-0.039
y	-1.340	6.202	0.002
z	-0.039	0.002	5.280

<r²> (average value of r²) Å²

<r²>	188.022
(<r²>)^1/2	13.712

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

using model chemistry: LSDA/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: LSDA/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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