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	hartrees
Energy at 0K	-317.273284
Energy at 298.15K	-317.278739
HF Energy	-316.638168
Nuclear repulsion energy	180.100427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3059	4.69
2	A'	3066	2971	10.18
3	A'	1579	1530	10.97
4	A'	1489	1443	0.42
5	A'	1310	1269	171.02
6	A'	1156	1121	21.05
7	A'	1086	1052	163.99
8	A'	973	943	62.84
9	A'	781	757	52.21
10	A'	597	578	2.99
11	A'	508	492	3.49
12	A'	335	324	4.40
13	A"	3148	3051	17.89
14	A"	1556	1508	7.25
15	A"	1166	1130	0.39
16	A"	638	618	16.21
17	A"	224	217	1.00
18	A"	124	121	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.642	0.000
O2	-1.275	0.524	0.000
O3	0.726	1.675	0.000
O4	0.793	-0.638	0.000
C5	-0.154	-1.794	0.000
H6	0.526	-2.651	0.000
H7	-0.781	-1.785	0.896
H8	-0.781	-1.785	-0.896

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2802	1.2628	1.5057	2.4403	3.3341	2.7021	2.7021
O2	1.2802		2.3084	2.3723	2.5744	3.6498	2.5256	2.5256
O3	1.2628	2.3084		2.3136	3.5783	4.3299	3.8786	3.8786
O4	1.5057	2.3723	2.3136		1.4945	2.0304	2.1441	2.1441
C5	2.4403	2.5744	3.5783	1.4945		1.0940	1.0937	1.0937
H6	3.3341	3.6498	4.3299	2.0304	1.0940		1.8056	1.8056
H7	2.7021	2.5256	3.8786	2.1441	1.0937	1.8056		1.7926
H8	2.7021	2.5256	3.8786	2.1441	1.0937	1.8056	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	108.849	O2	N1	O3	130.394
O2	N1	O4	116.526	O3	N1	O4	113.080
O4	C5	H6	102.214	O4	C5	H7	110.920
O4	C5	H8	110.920	H6	C5	H7	111.251
H6	C5	H8	111.251	H7	C5	H8	110.081

All results from a given calculation for CH₃NO₃ (Methyl nitrate)

using model chemistry: QCISD/3-21G

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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All results from a given calculation for CH3NO3 (Methyl nitrate)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for CH₃NO₃ (Methyl nitrate)