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 B3LYP/6-311G**

	hartrees
Energy at 0K	-323.729319
Energy at 298.15K
HF Energy	-323.729319
Nuclear repulsion energy	233.540040

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2997	32.58
2	A'	3040	2939	43.24
3	A'	3027	2926	31.65
4	A'	3023	2923	5.53
5	A'	1763	1705	252.80
6	A'	1522	1471	13.57
7	A'	1508	1458	1.65
8	A'	1497	1447	2.52
9	A'	1421	1374	13.20
10	A'	1414	1367	9.24
11	A'	1337	1292	9.03
12	A'	1158	1120	4.42
13	A'	1063	1027	25.18
14	A'	1037	1003	5.16
15	A'	927	896	84.00
16	A'	821	794	419.22
17	A'	651	629	76.75
18	A'	383	370	0.39
19	A'	349	337	2.72
20	A'	154	149	0.41
21	A"	3095	2992	82.44
22	A"	3075	2973	1.76
23	A"	3058	2956	3.20
24	A"	1504	1455	8.29
25	A"	1322	1278	0.06
26	A"	1269	1227	0.45
27	A"	1183	1144	0.91
28	A"	898	869	1.22
29	A"	767	742	2.31
30	A"	238	230	0.00
31	A"	211	204	0.82
32	A"	97	94	1.57
33	A"	55i	53i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 22927.5 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 22166.3 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 B3LYP/6-311G**

A	B	C
0.72271	0.04482	0.04322

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.937	2.211	0.000
C2	-1.512	0.740	0.000
C3	0.000	0.584	0.000
O4	0.291	-0.831	0.000
N5	1.699	-1.048	0.000
O6	1.946	-2.192	0.000
H7	-3.025	2.301	0.000
H8	-1.561	2.736	0.884
H9	-1.561	2.736	-0.884
H10	-1.918	0.228	-0.878
H11	-1.918	0.228	0.878
H12	0.445	1.042	0.889
H13	0.445	1.042	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5316	2.5301	3.7712	4.8826	5.8711	1.0921	1.0941	1.0941	2.1687	2.1687	2.7983	2.7983
C2	1.5316		1.5200	2.3916	3.6748	4.5337	2.1742	2.1834	2.1834	1.0941	1.0941	2.1703	2.1703
C3	2.5301	1.5200		1.4446	2.3552	3.3901	3.4788	2.8019	2.8019	2.1388	2.1388	1.0945	1.0945
O4	3.7712	2.3916	1.4446		1.4241	2.1426	4.5618	4.1155	4.1155	2.6024	2.6024	2.0791	2.0791
N5	4.8826	3.6748	2.3552	1.4241		1.1710	5.7906	5.0720	5.0720	3.9341	3.9341	2.5941	2.5941
O6	5.8711	4.5337	3.3901	2.1426	1.1710		6.7010	6.1131	6.1131	4.6430	4.6430	3.6748	3.6748
H7	1.0921	2.1742	3.4788	4.5618	5.7906	6.7010		1.7645	1.7645	2.5087	2.5087	3.7970	3.7970
H8	1.0941	2.1834	2.8019	4.1155	5.0720	6.1131	1.7645		1.7672	3.0851	2.5327	2.6257	3.1679
H9	1.0941	2.1834	2.8019	4.1155	5.0720	6.1131	1.7645	1.7672		2.5327	3.0851	3.1679	2.6257
H10	2.1687	1.0941	2.1388	2.6024	3.9341	4.6430	2.5087	3.0851	2.5327		1.7560	3.0602	2.4986
H11	2.1687	1.0941	2.1388	2.6024	3.9341	4.6430	2.5087	2.5327	3.0851	1.7560		2.4986	3.0602
H12	2.7983	2.1703	1.0945	2.0791	2.5941	3.6748	3.7970	2.6257	3.1679	3.0602	2.4986		1.7776
H13	2.7983	2.1703	1.0945	2.0791	2.5941	3.6748	3.7970	3.1679	2.6257	2.4986	3.0602	1.7776

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	112.011	C1	C2	H10	110.258
C1	C2	H11	110.258	C2	C1	H7	110.815
C2	C1	H8	111.429	C2	C1	H9	111.429
C2	C3	O4	107.530	C2	C3	H12	111.175
C2	C3	H13	111.175	C3	C2	H10	108.708
C3	C2	H11	108.708	C3	O4	N5	110.374
O4	C3	H12	109.162	O4	C3	H13	109.162
O4	N5	O6	110.931	H7	C1	H8	107.627
H7	C1	H9	107.627	H8	C1	H9	107.732
H10	C2	H11	106.736	H12	C3	H13	108.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	C	-0.248
3	C	0.021
4	O	-0.301
5	N	0.198
6	O	-0.166
7	H	0.118
8	H	0.108
9	H	0.108
10	H	0.123
11	H	0.123
12	H	0.112
13	H	0.112

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

	x	y	z	Total
	-1.258	2.372	0.000	2.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.918	1.423	0.000
y	1.423	-39.805	0.000
z	0.000	0.000	-34.952

Traceless
	x	y	z
x	-0.540	1.423	0.000
y	1.423	-3.370	0.000
z	0.000	0.000	3.910

Polar
3z²-r²	7.820
x²-y²	1.887
xy	1.423
xz	0.000
yz	0.000

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

	x	y	z
x	8.473	-2.279	0.000
y	-2.279	8.716	0.000
z	0.000	0.000	5.746

<r²> (average value of r²) Å²

<r²>	246.191
(<r²>)^1/2	15.690

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-323.731051
Energy at 298.15K	-323.740024
HF Energy	-323.731051
Nuclear repulsion energy	240.182671

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3000	32.41
2	A	3093	2991	47.59
3	A	3082	2980	25.89
4	A	3058	2956	16.75
5	A	3032	2931	28.67
6	A	3029	2928	26.55
7	A	3023	2923	14.88
8	A	1772	1713	270.53
9	A	1509	1459	7.56
10	A	1502	1452	9.66
11	A	1491	1441	3.08
12	A	1481	1432	2.54
13	A	1419	1372	7.57
14	A	1397	1351	11.28
15	A	1382	1337	1.87
16	A	1305	1262	1.97
17	A	1290	1247	8.93
18	A	1185	1145	7.37
19	A	1114	1077	6.13
20	A	1074	1038	20.32
21	A	1003	969	10.32
22	A	932	901	51.46
23	A	871	842	7.83
24	A	817	790	262.75
25	A	772	746	128.62
26	A	596	576	60.26
27	A	447	432	14.13
28	A	375	363	1.59
29	A	281	272	1.35
30	A	240	232	0.93
31	A	180	174	0.53
32	A	110	107	1.16
33	A	55	53	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23009.7 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 22245.8 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 B3LYP/6-311G**

A	B	C
0.25973	0.06577	0.05704

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.211	-0.922	0.181
C2	-1.767	0.460	-0.313
C3	-0.412	0.895	0.224
O4	0.581	-0.025	-0.288
N5	1.812	0.203	0.312
O6	2.593	-0.558	-0.142
H7	-3.191	-1.185	-0.223
H8	-2.282	-0.945	1.273
H9	-1.500	-1.691	-0.127
H10	-1.732	0.477	-1.407
H11	-2.497	1.219	-0.011
H12	-0.152	1.904	-0.109
H13	-0.385	0.866	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	2.5571	2.9689	4.1788	4.8285	1.0926	1.0943	1.0913	2.1694	2.1685	3.5075	2.7967
C2	1.5323		1.5218	2.3978	3.6426	4.4811	2.1771	2.1799	2.1753	1.0945	1.0956	2.1761	2.1758
C3	2.5571	1.5218		1.4477	2.3309	3.3581	3.5003	2.8257	2.8282	2.1393	2.1229	1.0931	1.0939
O4	2.9689	2.3978	1.4477		1.3886	2.0869	3.9466	3.3878	2.6706	2.6176	3.3312	2.0715	2.0751
N5	4.1788	3.6426	2.3309	1.3886		1.1810	5.2194	4.3590	3.8408	3.9481	4.4387	2.6323	2.5056
O6	4.8285	4.4811	3.3581	2.0869	1.1810		5.8190	5.0912	4.2479	4.6236	5.3929	3.6876	3.6094
H7	1.0926	2.1771	3.5003	3.9466	5.2194	5.8190		1.7663	1.7674	2.5089	2.5116	4.3344	3.8019
H8	1.0943	2.1799	2.8257	3.3878	4.3590	5.0912	1.7663		1.7677	3.0830	2.5256	3.8158	2.6235
H9	1.0913	2.1753	2.8282	2.6706	3.8408	4.2479	1.7674	1.7677		2.5288	3.0785	3.8394	3.1418
H10	2.1694	1.0945	2.1393	2.6176	3.9481	4.6236	2.5089	3.0830	2.5288		1.7561	2.4927	3.0636
H11	2.1685	1.0956	2.1229	3.3312	4.4387	5.3929	2.5116	2.5256	3.0785	1.7561		2.4442	2.5195
H12	3.5075	2.1761	1.0931	2.0715	2.6323	3.6876	4.3344	3.8158	3.8394	2.4927	2.4442		1.7788
H13	2.7967	2.1758	1.0939	2.0751	2.5056	3.6094	3.8019	2.6235	3.1418	3.0636	2.5195	1.7788

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	113.706	C1	C2	H10	110.244
C1	C2	H11	110.102	C2	C1	H7	110.968
C2	C1	H8	111.089	C2	C1	H9	110.896
C2	C3	O4	107.677	C2	C3	H12	111.598
C2	C3	H13	111.529	C3	C2	H10	108.610
C3	C2	H11	107.281	C3	O4	N5	110.515
O4	C3	H12	108.430	O4	C3	H13	108.666
O4	N5	O6	108.347	H7	C1	H8	107.741
H7	C1	H9	108.054	H8	C1	H9	107.956
H10	C2	H11	106.613	H12	C3	H13	108.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.306
2	C	-0.230
3	C	-0.017
4	O	-0.288
5	N	0.195
6	O	-0.162
7	H	0.114
8	H	0.106
9	H	0.116
10	H	0.123
11	H	0.111
12	H	0.127
13	H	0.112

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

	x	y	z	Total
	2.211	-0.833	0.794	2.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.658	0.425	-0.685
y	0.425	-35.092	-0.734
z	-0.685	-0.734	-37.337

Traceless
	x	y	z
x	-2.444	0.425	-0.685
y	0.425	2.905	-0.734
z	-0.685	-0.734	-0.462

Polar
3z²-r²	-0.924
x²-y²	-3.566
xy	0.425
xz	-0.685
yz	-0.734

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

	x	y	z
x	9.552	-1.124	-0.028
y	-1.124	7.013	-0.041
z	-0.028	-0.041	6.135

<r²> (average value of r²) Å²

<r²>	198.461
(<r²>)^1/2	14.088

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

using model chemistry: B3LYP/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: B3LYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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