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	hartrees
Energy at 0K	-242.286364
Energy at 298.15K	-242.291166
Nuclear repulsion energy	122.350056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3034	7.08
2	A'	3245	2939	10.74
3	A'	1679	1520	8.93
4	A'	1640	1485	46.95
5	A'	1585	1435	47.45
6	A'	1286	1165	1.87
7	A'	1116	1011	236.47
8	A'	908	823	64.10
9	A'	801	725	18.68
10	A'	374	339	6.03
11	A"	3319	3006	23.38
12	A"	1666	1508	10.42
13	A"	1266	1146	1.51
14	A"	322	292	9.18
15	A"	236	214	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.339	0.313	0.000
O2	0.000	0.894	0.000
H3	1.994	1.166	0.000
H4	1.491	-0.290	0.881
H5	1.491	-0.290	-0.881
N6	-1.060	-0.035	0.000
O7	-0.699	-1.171	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4600	1.0758	1.0784	1.0784	2.4242	2.5214
O2	1.4600		2.0128	2.0980	2.0980	1.4092	2.1801
H3	1.0758	2.0128		1.7747	1.7747	3.2818	3.5662
H4	1.0784	2.0980	1.7747		1.7629	2.7111	2.5204
H5	1.0784	2.0980	1.7747	1.7629		2.7111	2.5204
N6	2.4242	1.4092	3.2818	2.7111	2.7111		1.1918
O7	2.5214	2.1801	3.5662	2.5204	2.5204	1.1918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.311	O2	C1	H3	104.042
O2	C1	H4	110.585	O2	C1	H5	110.585
O2	N6	O7	113.628	H3	C1	H4	110.940
H3	C1	H5	110.940	H4	C1	H5	109.651

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	-0.303	0.193	0.358
2	O	-0.503	-0.181	-0.346
3	H	0.245	-0.217	-0.023
4	H	0.226	-0.124	0.018
5	H	0.226	0.103	0.018
6	N	0.472	0.103	0.155
7	O	-0.363	0.124	-0.180

	x	y	z	Total
	2.317	-0.092	0.000	2.318
CHELPG	2.939	0.446	0.000	2.972
AIM
ESP	2.160	-0.142	0.000	2.164

	x	y	z
x	4.385	1.347	0.000
y	1.347	3.379	0.000
z	0.000	0.000	2.104

<r²>	66.500
(<r²>)^1/2	8.155

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

using model chemistry: HF/3-21G

States and conformations

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