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	hartrees
Energy at 0K	-244.940046
Energy at 298.15K	-244.944756
HF Energy	-244.940046
Nuclear repulsion energy	123.736041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3063	5.59
2	A'	3082	2936	14.24
3	A'	1735	1653	190.73
4	A'	1490	1419	9.82
5	A'	1451	1382	2.34
6	A'	1195	1139	0.68
7	A'	1054	1004	171.66
8	A'	905	862	102.17
9	A'	755	719	74.67
10	A'	365	348	3.66
11	A"	3171	3021	14.53
12	A"	1491	1420	12.68
13	A"	1162	1107	1.08
14	A"	371	353	2.74
15	A"	175	167	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	0.322	0.000
O2	0.000	0.864	0.000
H3	1.977	1.196	0.000
H4	1.498	-0.286	0.892
H5	1.498	-0.286	-0.892
N6	-1.025	-0.020	0.000
O7	-0.721	-1.166	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4343	1.0883	1.0928	1.0928	2.3780	2.5324
O2	1.4343		2.0049	2.0884	2.0884	1.3534	2.1544
H3	1.0883	2.0049		1.7943	1.7943	3.2392	3.5858
H4	1.0928	2.0884	1.7943		1.7840	2.6896	2.5484
H5	1.0928	2.0884	1.7943	1.7840		2.6896	2.5484
N6	2.3780	1.3534	3.2392	2.6896	2.6896		1.1866
O7	2.5324	2.1544	3.5858	2.5484	2.5484	1.1866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	117.063	O2	C1	H3	104.434
O2	C1	H4	110.744	O2	C1	H5	110.744
O2	N6	O7	115.873	H3	C1	H4	110.710
H3	C1	H5	110.710	H4	C1	H5	109.429

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.263
2	O	-0.045
3	H	0.181
4	H	0.178
5	H	0.178
6	N	-0.159
7	O	-0.069

	x	y	z	Total
	2.468	0.222	0.000	2.478
CHELPG
AIM
ESP

	x	y	z
x	4.856	0.742	0.000
y	0.742	4.834	0.000
z	0.000	0.000	3.228

<r²>	65.466
(<r²>)^1/2	8.091

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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