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	hartrees
Energy at 0K	-245.105052
Energy at 298.15K	-245.109675
HF Energy	-245.105052
Nuclear repulsion energy	123.064459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3051	7.19
2	A'	3041	2940	13.21
3	A'	1689	1633	169.90
4	A'	1492	1442	6.58
5	A'	1443	1395	2.70
6	A'	1187	1148	0.23
7	A'	995	961	97.30
8	A'	859	830	64.28
9	A'	649	627	150.06
10	A'	345	333	1.54
11	A"	3108	3005	19.25
12	A"	1477	1428	9.68
13	A"	1158	1119	0.82
14	A"	367	354	2.29
15	A"	180	174	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.325	0.334	0.000
O2	0.000	0.886	0.000
H3	1.985	1.196	0.000
H4	1.491	-0.276	0.888
H5	1.491	-0.276	-0.888
N6	-1.046	-0.049	0.000
O7	-0.700	-1.174	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4361	1.0853	1.0897	1.0897	2.4019	2.5250
O2	1.4361		2.0085	2.0889	2.0889	1.4031	2.1763
H3	1.0853	2.0085		1.7885	1.7885	3.2761	3.5810
H4	1.0897	2.0889	1.7885		1.7753	2.6974	2.5289
H5	1.0897	2.0889	1.7885	1.7753		2.6974	2.5289
N6	2.4019	1.4031	3.2761	2.6974	2.6974		1.1773
O7	2.5250	2.1763	3.5810	2.5289	2.5289	1.1773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.551	O2	C1	H3	104.758
O2	C1	H4	110.848	O2	C1	H5	110.848
O2	N6	O7	114.723	H3	C1	H4	110.627
H3	C1	H5	110.627	H4	C1	H5	109.092

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.117
2	O	-0.184
3	H	0.113
4	H	0.097
5	H	0.097
6	N	0.154
7	O	-0.161

	x	y	z	Total
	2.125	0.139	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	4.938	0.806	0.001
y	0.806	4.660	0.001
z	0.001	0.001	3.110

<r²>	66.095
(<r²>)^1/2	8.130

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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