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	hartrees
Energy at 0K	-244.943395
Energy at 298.15K	-244.948236
Nuclear repulsion energy	124.388251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3061	6.20
2	A'	3062	2932	10.38
3	A'	1729	1656	141.66
4	A'	1486	1423	6.73
5	A'	1441	1380	2.35
6	A'	1195	1145	0.59
7	A'	1040	996	100.94
8	A'	906	868	84.25
9	A'	732	701	82.89
10	A'	387	371	2.99
11	A"	3143	3010	14.41
12	A"	1476	1414	9.65
13	A"	1160	1111	0.73
14	A"	386	369	1.61
15	A"	254	243	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	0.305	0.000
O2	0.000	0.883	0.000
H3	1.985	1.151	0.000
H4	1.450	-0.315	0.887
H5	1.450	-0.315	-0.887
N6	-1.032	-0.026	0.000
O7	-0.685	-1.154	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4247	1.0873	1.0920	1.0920	2.3571	2.4646
O2	1.4247		2.0026	2.0793	2.0793	1.3745	2.1483
H3	1.0873	2.0026		1.7947	1.7947	3.2376	3.5266
H4	1.0920	2.0793	1.7947		1.7744	2.6514	2.4594
H5	1.0920	2.0793	1.7947	1.7744		2.6514	2.4594
N6	2.3571	1.3745	3.2376	2.6514	2.6514		1.1801
O7	2.4646	2.1483	3.5266	2.4594	2.4594	1.1801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.702	O2	C1	H3	104.932
O2	C1	H4	110.726	O2	C1	H5	110.726
O2	N6	O7	114.265	H3	C1	H4	110.884
H3	C1	H5	110.884	H4	C1	H5	108.674

All results from a given calculation for CH₃ONO (Methyl nitrite)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.259
2	O	-0.236
3	H	0.158
4	H	0.156
5	H	0.156
6	N	0.242
7	O	-0.218

	x	y	z	Total
	2.117	0.200	0.000	2.127
CHELPG
AIM
ESP

	x	y	z
x	4.562	0.742	0.000
y	0.742	4.238	0.000
z	0.000	0.000	2.936

<r²>	64.156
(<r²>)^1/2	8.010

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃ONO (Methyl nitrite)