CCCBDB calculation results Page

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

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/6-31+G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-323.507539
Energy at 298.15K	-323.516736
HF Energy	-323.507539
Nuclear repulsion energy	244.000311

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3002	19.62
2	A	3149	2998	24.73
3	A	3142	2992	28.44
4	A	3112	2963	12.21
5	A	3087	2939	20.91
6	A	3066	2920	26.00
7	A	3063	2916	12.21
8	A	1824	1737	244.59
9	A	1522	1449	11.95
10	A	1509	1437	9.17
11	A	1497	1426	3.22
12	A	1486	1415	2.68
13	A	1431	1362	7.95
14	A	1417	1349	9.97
15	A	1381	1315	0.42
16	A	1314	1251	21.05
17	A	1297	1235	4.83
18	A	1193	1136	13.38
19	A	1134	1080	52.95
20	A	1116	1063	18.75
21	A	1026	977	8.08
22	A	957	912	331.51
23	A	899	856	92.15
24	A	886	844	59.96
25	A	797	759	2.96
26	A	658	627	4.37
27	A	467	445	4.50
28	A	394	375	2.60
29	A	295	281	0.59
30	A	276	263	0.38
31	A	194	185	0.50
32	A	109	104	0.91
33	A	72	68	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23460.8 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 22339.4 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/6-31+G**

A	B	C
0.24179	0.07323	0.06113

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.173	-0.921	0.183
C2	-1.751	0.458	-0.319
C3	-0.404	0.898	0.223
O4	0.574	-0.032	-0.278
N5	1.785	0.208	0.311
O6	2.556	-0.556	-0.147
H7	-3.154	-1.195	-0.213
H8	-2.235	-0.936	1.276
H9	-1.455	-1.684	-0.127
H10	-1.709	0.470	-1.414
H11	-2.485	1.214	-0.019
H12	-0.137	1.903	-0.117
H13	-0.383	0.869	1.318

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5276	2.5375	2.9235	4.1178	4.7543	1.0929	1.0950	1.0927	2.1680	2.1678	3.4943	2.7746
C2	1.5276		1.5169	2.3757	3.6001	4.4276	2.1713	2.1735	2.1713	1.0954	1.0960	2.1753	2.1730
C3	2.5375	1.5169		1.4390	2.2970	3.3183	3.4832	2.7970	2.8094	2.1372	2.1188	1.0943	1.0955
O4	2.9235	2.3757	1.4390		1.3677	2.0544	3.9054	3.3348	2.6207	2.5990	3.3128	2.0673	2.0673
N5	4.1178	3.6001	2.2970	1.3677		1.1775	5.1609	4.2898	3.7772	3.9055	4.3995	2.5983	2.4807
O6	4.7543	4.4276	3.3183	2.0544	1.1775		5.7457	5.0124	4.1664	4.5658	5.3441	3.6466	3.5799
H7	1.0929	2.1713	3.4832	3.9054	5.1609	5.7457		1.7691	1.7701	2.5103	2.5084	4.3254	3.7797
H8	1.0950	2.1735	2.7970	3.3348	4.2898	5.0124	1.7691		1.7712	3.0805	2.5229	3.7950	2.5867
H9	1.0927	2.1713	2.8094	2.6207	3.7772	4.1664	1.7701	1.7712		2.5222	3.0782	3.8215	3.1238
H10	2.1680	1.0954	2.1372	2.5990	3.9055	4.5658	2.5103	3.0805	2.5222		1.7611	2.4916	3.0634
H11	2.1678	1.0960	2.1188	3.3128	4.3995	5.3441	2.5084	2.5229	3.0782	1.7611		2.4487	2.5154
H12	3.4943	2.1753	1.0943	2.0673	2.5983	3.6466	4.3254	3.7950	3.8215	2.4916	2.4487		1.7857
H13	2.7746	2.1730	1.0955	2.0673	2.4807	3.5799	3.7797	2.5867	3.1238	3.0634	2.5154	1.7857

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	112.911	C1	C2	H10	110.407
C1	C2	H11	110.350	C2	C1	H7	110.814
C2	C1	H8	110.871	C2	C1	H9	110.830
C2	C3	O4	106.946	C2	C3	H12	111.807
C2	C3	H13	111.546	C3	C2	H10	108.719
C3	C2	H11	107.272	C3	O4	N5	109.824
O4	C3	H12	108.618	O4	C3	H13	108.545
O4	N5	O6	107.403	H7	C1	H8	107.915
H7	C1	H9	108.173	H8	C1	H9	108.122
H10	C2	H11	106.957	H12	C3	H13	109.262

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.503
2	C	-0.276
3	C	-0.119
4	O	-0.100
5	N	-0.155
6	O	-0.020
7	H	0.166
8	H	0.162
9	H	0.172
10	H	0.175
11	H	0.162
12	H	0.167
13	H	0.167

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

	x	y	z	Total
	2.770	-0.914	0.826	3.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.388	0.356	-0.885
y	0.356	-35.422	-1.217
z	-0.885	-1.217	-37.444

Traceless
	x	y	z
x	-2.955	0.356	-0.885
y	0.356	2.993	-1.217
z	-0.885	-1.217	-0.038

Polar
3z²-r²	-0.077
x²-y²	-3.965
xy	0.356
xz	-0.885
yz	-1.217

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

	x	y	z
x	9.426	-1.035	0.069
y	-1.035	7.491	0.006
z	0.069	0.006	6.581

<r²> (average value of r²) Å²

<r²>	187.483
(<r²>)^1/2	13.692

	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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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