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	hartrees
Energy at 0K	-245.008021
Energy at 298.15K	-245.012749
Nuclear repulsion energy	124.080909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3064	6.33
2	A'	3069	2937	11.37
3	A'	1740	1664	168.64
4	A'	1494	1429	8.60
5	A'	1448	1385	2.66
6	A'	1198	1146	0.48
7	A'	1037	992	122.12
8	A'	897	858	83.75
9	A'	727	696	104.59
10	A'	359	344	2.68
11	A"	3147	3011	18.61
12	A"	1478	1414	12.10
13	A"	1165	1114	0.51
14	A"	385	368	2.81
15	A"	192	184	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.316	0.317	0.000
O2	0.000	0.875	0.000
H3	1.978	1.178	0.000
H4	1.477	-0.296	0.889
H5	1.477	-0.296	-0.889
N6	-1.034	-0.031	0.000
O7	-0.699	-1.159	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4295	1.0859	1.0912	1.0912	2.3760	2.4975
O2	1.4295		2.0012	2.0834	2.0834	1.3746	2.1500
H3	1.0859	2.0012		1.7921	1.7921	3.2457	3.5531
H4	1.0912	2.0834	1.7921		1.7773	2.6769	2.5037
H5	1.0912	2.0834	1.7921	1.7773		2.6769	2.5037
N6	2.3760	1.3746	3.2457	2.6769	2.6769		1.1767
O7	2.4975	2.1500	3.5531	2.5037	2.5037	1.1767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.833	O2	C1	H3	104.587
O2	C1	H4	110.772	O2	C1	H5	110.772
O2	N6	O7	114.636	H3	C1	H4	110.806
H3	C1	H5	110.806	H4	C1	H5	109.055

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

using model chemistry: mPW1PW91/6-311G**

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	-0.176
2	O	-0.269
3	H	0.149
4	H	0.143
5	H	0.143
6	N	0.224
7	O	-0.214

	x	y	z	Total
	2.261	0.165	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	4.384	0.749	0.000
y	0.749	4.232	0.000
z	0.000	0.000	2.717

<r²>	65.012
(<r²>)^1/2	8.063

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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