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	hartrees
Energy at 0K	-244.742169
Energy at 298.15K	-244.746919
HF Energy	-244.742169
Nuclear repulsion energy	124.014835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3064	6.07
2	A'	3091	2938	10.60
3	A'	1750	1663	152.96
4	A'	1515	1440	8.08
5	A'	1463	1390	2.83
6	A'	1205	1145	0.51
7	A'	1059	1006	121.90
8	A'	918	872	89.10
9	A'	752	714	69.04
10	A'	365	347	3.47
11	A"	3172	3015	15.16
12	A"	1503	1429	10.74
13	A"	1172	1114	0.61
14	A"	390	371	2.53
15	A"	200	190	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	0.310	0.000
O2	0.000	0.879	0.000
H3	1.981	1.168	0.000
H4	1.466	-0.306	0.890
H5	1.466	-0.306	-0.890
N6	-1.034	-0.024	0.000
O7	-0.692	-1.160	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4278	1.0893	1.0940	1.0940	2.3668	2.4834
O2	1.4278		2.0023	2.0844	2.0844	1.3721	2.1530
H3	1.0893	2.0023		1.7973	1.7973	3.2417	3.5446
H4	1.0940	2.0844	1.7973		1.7810	2.6680	2.4855
H5	1.0940	2.0844	1.7973	1.7810		2.6680	2.4855
N6	2.3668	1.3721	3.2417	2.6680	2.6680		1.1865
O7	2.4834	2.1530	3.5446	2.4855	2.4855	1.1865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.397	O2	C1	H3	104.594
O2	C1	H4	110.798	O2	C1	H5	110.798
O2	N6	O7	114.400	H3	C1	H4	110.818
H3	C1	H5	110.818	H4	C1	H5	108.978

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

using model chemistry: PBE1PBE/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	-0.314
2	O	-0.336
3	H	0.210
4	H	0.202
5	H	0.202
6	N	0.309
7	O	-0.273

	x	y	z	Total
	2.243	0.218	0.000	2.254
CHELPG
AIM
ESP

	x	y	z
x	4.216	0.750	0.000
y	0.750	4.087	0.000
z	0.000	0.000	2.640

<r²>	64.703
(<r²>)^1/2	8.044

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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