CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/6-31G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-323.495930
Energy at 298.15K	-323.505071
HF Energy	-323.495930
Nuclear repulsion energy	244.226317

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3002	21.96
2	A	3152	2995	34.04
3	A	3147	2991	15.19
4	A	3118	2964	10.33
5	A	3086	2933	22.77
6	A	3073	2920	23.61
7	A	3069	2917	9.04
8	A	1841	1750	216.67
9	A	1527	1452	9.74
10	A	1517	1442	7.60
11	A	1503	1428	1.75
12	A	1493	1419	1.76
13	A	1435	1364	7.40
14	A	1422	1352	10.63
15	A	1386	1317	0.78
16	A	1315	1250	16.57
17	A	1302	1237	4.66
18	A	1199	1140	12.24
19	A	1141	1084	58.93
20	A	1117	1062	13.65
21	A	1027	977	5.45
22	A	965	917	318.86
23	A	903	858	84.11
24	A	892	848	45.38
25	A	794	754	2.63
26	A	659	626	5.51
27	A	468	445	3.78
28	A	395	376	2.72
29	A	293	278	0.53
30	A	270	257	0.60
31	A	187	178	0.51
32	A	101	96	0.93
33	A	61	58	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23507.1 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 22341.1 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 M06-2X/6-31G**

A	B	C
0.24295	0.07342	0.06138

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.157	-0.925	0.184
C2	-1.749	0.458	-0.316
C3	-0.402	0.900	0.221
O4	0.570	-0.030	-0.283
N5	1.779	0.211	0.314
O6	2.542	-0.558	-0.148
H7	-3.135	-1.209	-0.211
H8	-2.217	-0.942	1.277
H9	-1.430	-1.678	-0.127
H10	-1.710	0.471	-1.410
H11	-2.487	1.209	-0.013
H12	-0.139	1.907	-0.118
H13	-0.379	0.874	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5263	2.5323	2.9083	4.0991	4.7253	1.0924	1.0944	1.0922	2.1659	2.1683	3.4904	2.7712
C2	1.5263		1.5159	2.3699	3.5924	4.4129	2.1709	2.1717	2.1677	1.0949	1.0956	2.1747	2.1710
C3	2.5323	1.5159		1.4361	2.2890	3.3058	3.4793	2.7931	2.7968	2.1344	2.1208	1.0944	1.0955
O4	2.9083	2.3699	1.4361		1.3699	2.0461	3.8891	3.3215	2.5962	2.5923	3.3094	2.0686	2.0671
N5	4.0991	3.5924	2.2890	1.3699		1.1779	5.1423	4.2688	3.7498	3.9008	4.3934	2.5964	2.4695
O6	4.7253	4.4129	3.3058	2.0461	1.1779		5.7148	4.9823	4.1268	4.5535	5.3321	3.6421	3.5670
H7	1.0924	2.1709	3.4793	3.8891	5.1423	5.7148		1.7686	1.7704	2.5086	2.5114	4.3237	3.7773
H8	1.0944	2.1717	2.7931	3.3215	4.2688	4.9823	1.7686		1.7699	3.0780	2.5226	3.7918	2.5841
H9	1.0922	2.1677	2.7968	2.5962	3.7498	4.1268	1.7704	1.7699		2.5182	3.0763	3.8098	3.1144
H10	2.1659	1.0949	2.1344	2.5923	3.9008	4.5535	2.5086	3.0780	2.5182		1.7607	2.4897	3.0604
H11	2.1683	1.0956	2.1208	3.3094	4.3934	5.3321	2.5114	2.5226	3.0763	1.7607		2.4516	2.5144
H12	3.4904	2.1747	1.0944	2.0686	2.5964	3.6421	4.3237	3.7918	3.8098	2.4897	2.4516		1.7833
H13	2.7712	2.1710	1.0955	2.0671	2.4695	3.5670	3.7773	2.5841	3.1144	3.0604	2.5144	1.7833

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	112.687	C1	C2	H10	110.356
C1	C2	H11	110.497	C2	C1	H7	110.902
C2	C1	H8	110.851	C2	C1	H9	110.658
C2	C3	O4	106.767	C2	C3	H12	111.826
C2	C3	H13	111.462	C3	C2	H10	108.599
C3	C2	H11	107.507	C3	O4	N5	109.302
O4	C3	H12	108.922	O4	C3	H13	108.731
O4	N5	O6	106.612	H7	C1	H8	107.955
H7	C1	H9	108.276	H8	C1	H9	108.089
H10	C2	H11	106.985	H12	C3	H13	109.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	-0.233
3	C	0.004
4	O	-0.382
5	N	0.314
6	O	-0.260
7	H	0.132
8	H	0.125
9	H	0.135
10	H	0.137
11	H	0.125
12	H	0.142
13	H	0.135

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

	x	y	z	Total
	2.490	-0.848	0.763	2.738
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.433	0.387	-0.757
y	0.387	-34.723	-1.048
z	-0.757	-1.048	-36.610

Traceless
	x	y	z
x	-2.767	0.387	-0.757
y	0.387	2.799	-1.048
z	-0.757	-1.048	-0.032

Polar
3z²-r²	-0.064
x²-y²	-3.711
xy	0.387
xz	-0.757
yz	-1.048

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

	x	y	z
x	8.560	-1.059	0.058
y	-1.059	6.643	-0.025
z	0.058	-0.025	5.743

<r²> (average value of r²) Å²

<r²>	186.372
(<r²>)^1/2	13.652

	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: M06-2X/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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