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	hartrees
Energy at 0K	-244.969241
Energy at 298.15K	-244.973612
HF Energy	-244.969241
Nuclear repulsion energy	120.221625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3071	9.61
2	A'	2975	2951	14.78
3	A'	1626	1613	156.95
4	A'	1473	1461	4.76
5	A'	1412	1400	7.70
6	A'	1141	1132	0.14
7	A'	945	938	53.62
8	A'	808	802	44.32
9	A'	526	522	122.84
10	A'	318	316	0.53
11	A"	3039	3014	25.14
12	A"	1461	1449	7.50
13	A"	1124	1115	0.37
14	A"	359	356	2.13
15	A"	134	133	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	0.357	0.000
O2	0.000	0.878	0.000
H3	2.000	1.246	0.000
H4	1.546	-0.254	0.895
H5	1.546	-0.254	-0.895
N6	-1.038	-0.037	0.000
O7	-0.747	-1.206	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4552	1.0961	1.1004	1.1004	2.4288	2.6229
O2	1.4552		2.0336	2.1154	2.1154	1.3839	2.2141
H3	1.0961	2.0336		1.8054	1.8054	3.2979	3.6826
H4	1.1004	2.1154	1.8054		1.7907	2.7432	2.6395
H5	1.1004	2.1154	1.8054	1.7907		2.7432	2.6395
N6	2.4288	1.3839	3.2979	2.7432	2.7432		1.2041
O7	2.6229	2.2141	3.6826	2.6395	2.6395	1.2041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	117.607	O2	C1	H3	104.834
O2	C1	H4	110.976	O2	C1	H5	110.976
O2	N6	O7	117.464	H3	C1	H4	110.562
H3	C1	H5	110.562	H4	C1	H5	108.901

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

using model chemistry: BLYP/6-31G*

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	-0.212
2	O	-0.309
3	H	0.168
4	H	0.160
5	H	0.160
6	N	0.246
7	O	-0.213

	x	y	z	Total
	2.029	-0.006	0.000	2.029
CHELPG
AIM
ESP

	x	y	z
x	4.689	0.955	0.000
y	0.955	4.403	0.000
z	0.000	0.000	2.695

<r²>	68.193
(<r²>)^1/2	8.258

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

using model chemistry: BLYP/6-31G*

States and conformations

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