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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	CS trans	¹A^'

	hartrees
Energy at 0K	-244.612344
Energy at 298.15K
HF Energy	-243.757422
Nuclear repulsion energy	123.489576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3065	4.72
2	A'	3089	2933	13.33
3	A'	1586	1506	108.11
4	A'	1513	1436	7.22
5	A'	1453	1379	4.19
6	A'	1195	1135	0.91
7	A'	1043	990	126.18
8	A'	870	826	102.31
9	A'	681	647	166.35
10	A'	365	346	1.88
11	A"	3177	3016	15.56
12	A"	1498	1423	9.43
13	A"	1175	1116	1.06
14	A"	372	353	1.63
15	A"	218	207	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	0.309	0.000
O2	0.000	0.897	0.000
H3	1.984	1.153	0.000
H4	1.454	-0.305	0.886
H5	1.454	-0.305	-0.886
N6	-1.039	-0.031	0.000
O7	-0.682	-1.168	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4318	1.0830	1.0878	1.0878	2.3688	2.4760
O2	1.4318		2.0007	2.0840	2.0840	1.3928	2.1745
H3	1.0830	2.0007		1.7861	1.7861	3.2466	3.5347
H4	1.0878	2.0840	1.7861		1.7714	2.6597	2.4681
H5	1.0878	2.0840	1.7861	1.7714		2.6597	2.4681
N6	2.3688	1.3928	3.2466	2.6597	2.6597		1.1919
O7	2.4760	2.1745	3.5347	2.4681	2.4681	1.1919

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	113.988	O2	C1	H3	104.567
O2	C1	H4	110.870	O2	C1	H5	110.870
O2	N6	O7	114.337	H3	C1	H4	110.735
H3	C1	H5	110.735	H4	C1	H5	109.024

	hartrees
Energy at 0K	-244.609405
Energy at 298.15K
HF Energy	-243.757025
Nuclear repulsion energy	120.046393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3052	7.04
2	A'	3090	2934	33.59
3	A'	1642	1559	120.86
4	A'	1523	1446	22.08
5	A'	1473	1398	0.71
6	A'	1206	1146	24.85
7	A'	1084	1030	73.54
8	A'	845	802	397.95
9	A'	596	566	88.17
10	A'	353	335	5.54
11	A"	3183	3023	19.60
12	A"	1510	1434	6.90
13	A"	1186	1126	0.49
14	A"	214	204	1.18
15	A"	71i	67i	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	0.787	0.000
O2	0.000	0.644	0.000
H3	1.609	1.856	0.000
H4	1.860	0.341	0.891
H5	1.860	0.341	-0.891
N6	-0.302	-0.734	0.000
O7	-1.471	-0.910	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4323	1.0841	1.0872	1.0872	2.3014	3.3567
O2	1.4323		2.0140	2.0843	2.0843	1.4107	2.1398
H3	1.0841	2.0140		1.7755	1.7755	3.2182	4.1393
H4	1.0872	2.0843	1.7755		1.7816	2.5730	3.6674
H5	1.0872	2.0843	1.7755	1.7816		2.5730	3.6674
N6	2.3014	1.4107	3.2182	2.5730	2.5730		1.1822
O7	3.3567	2.1398	4.1393	3.6674	3.6674	1.1822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	108.085	O2	C1	H3	105.485
O2	C1	H4	110.896	O2	C1	H5	110.896
O2	N6	O7	110.921	H3	C1	H4	109.712
H3	C1	H5	109.712	H4	C1	H5	110.043

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

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