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	hartrees
Energy at 0K	-245.019672
Energy at 298.15K	-245.024403
HF Energy	-245.019672
Nuclear repulsion energy	124.190758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3049	6.61
2	A'	3067	2933	12.87
3	A'	1729	1653	167.34
4	A'	1486	1420	8.85
5	A'	1450	1386	1.96
6	A'	1199	1146	0.40
7	A'	1045	999	140.16
8	A'	899	859	91.77
9	A'	733	701	104.10
10	A'	373	357	2.81
11	A"	3145	3007	16.87
12	A"	1491	1425	10.84
13	A"	1165	1114	0.83
14	A"	368	352	2.22
15	A"	190	181	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.321	0.316	0.000
O2	0.000	0.864	0.000
H3	1.978	1.179	0.000
H4	1.487	-0.293	0.888
H5	1.487	-0.293	-0.888
N6	-1.020	-0.020	0.000
O7	-0.717	-1.158	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4301	1.0848	1.0890	1.0890	2.3646	2.5144
O2	1.4301		2.0026	2.0831	2.0831	1.3500	2.1455
H3	1.0848	2.0026		1.7870	1.7870	3.2285	3.5665
H4	1.0890	2.0831	1.7870		1.7756	2.6739	2.5289
H5	1.0890	2.0831	1.7870	1.7756		2.6739	2.5289
N6	2.3646	1.3500	3.2285	2.6739	2.6739		1.1777
O7	2.5144	2.1455	3.5665	2.5289	2.5289	1.1777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	116.511	O2	C1	H3	104.717
O2	C1	H4	110.836	O2	C1	H5	110.836
O2	N6	O7	116.002	H3	C1	H4	110.588
H3	C1	H5	110.588	H4	C1	H5	109.225

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

using model chemistry: wB97X-D/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	-0.079
2	O	-0.172
3	H	0.095
4	H	0.085
5	H	0.085
6	N	0.166
7	O	-0.180

	x	y	z	Total
	2.191	0.220	0.000	2.202
CHELPG
AIM
ESP

	x	y	z
x	4.766	0.736	0.000
y	0.736	4.588	0.000
z	0.000	0.000	3.084

<r²>	64.913
(<r²>)^1/2	8.057

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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