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	hartrees
Energy at 0K	-244.992812
Energy at 298.15K	-244.997546
HF Energy	-244.992812
Nuclear repulsion energy	124.012708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3057	7.07
2	A'	3066	2933	12.24
3	A'	1740	1664	165.73
4	A'	1488	1423	9.72
5	A'	1451	1388	2.34
6	A'	1199	1146	0.52
7	A'	1048	1002	150.99
8	A'	902	862	86.17
9	A'	743	711	91.75
10	A'	373	357	3.01
11	A"	3146	3010	19.73
12	A"	1485	1421	12.16
13	A"	1165	1115	0.72
14	A"	374	358	2.97
15	A"	187	179	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.325	0.317	0.000
O2	0.000	0.863	0.000
H3	1.978	1.185	0.000
H4	1.494	-0.292	0.890
H5	1.494	-0.292	-0.890
N6	-1.023	-0.019	0.000
O7	-0.719	-1.159	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4327	1.0868	1.0917	1.0917	2.3722	2.5208
O2	1.4327		2.0045	2.0871	2.0871	1.3509	2.1452
H3	1.0868	2.0045		1.7917	1.7917	3.2344	3.5734
H4	1.0917	2.0871	1.7917		1.7803	2.6836	2.5374
H5	1.0917	2.0871	1.7917	1.7803		2.6836	2.5374
N6	2.3722	1.3509	3.2344	2.6836	2.6836		1.1794
O7	2.5208	2.1452	3.5734	2.5374	2.5374	1.1794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	116.870	O2	C1	H3	104.583
O2	C1	H4	110.817	O2	C1	H5	110.817
O2	N6	O7	115.785	H3	C1	H4	110.661
H3	C1	H5	110.661	H4	C1	H5	109.247

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

using model chemistry: wB97X-D/6-311G**

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	-0.169
2	O	-0.266
3	H	0.147
4	H	0.139
5	H	0.139
6	N	0.221
7	O	-0.212

	x	y	z	Total
	2.281	0.178	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	4.332	0.742	0.000
y	0.742	4.238	0.000
z	0.000	0.000	2.725

<r²>	65.108
(<r²>)^1/2	8.069

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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