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	hartrees
Energy at 0K	-320.229612
Energy at 298.15K	-320.235287
HF Energy	-320.229612
Nuclear repulsion energy	187.940586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3051	6.95
2	A'	3054	2947	15.44
3	A'	1744	1683	344.03
4	A'	1509	1456	7.88
5	A'	1463	1412	17.78
6	A'	1326	1280	191.76
7	A'	1190	1149	2.00
8	A'	1019	983	78.65
9	A'	857	827	165.33
10	A'	657	634	23.06
11	A'	568	548	3.37
12	A'	338	326	2.82
13	A"	3144	3034	16.60
14	A"	1483	1431	7.16
15	A"	1171	1130	0.96
16	A"	772	745	12.05
17	A"	202	195	0.81
18	A"	152	147	1.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.613	0.000
O2	-1.211	0.557	0.000
O3	0.744	1.563	0.000
O4	0.686	-0.569	0.000
C5	-0.135	-1.757	0.000
H6	0.578	-2.578	0.000
H7	-0.759	-1.791	0.892
H8	-0.759	-1.791	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2124	1.2064	1.3672	2.3739	3.2433	2.6741	2.6741
O2	1.2124		2.1985	2.2065	2.5519	3.6100	2.5522	2.5522
O3	1.2064	2.1985		2.1330	3.4343	4.1445	3.7818	3.7818
O4	1.3672	2.2065	2.1330		1.4440	2.0118	2.0918	2.0918
C5	2.3739	2.5519	3.4343	1.4440		1.0879	1.0885	1.0885
H6	3.2433	3.6100	4.1445	2.0118	1.0879		1.7893	1.7893
H7	2.6741	2.5522	3.7818	2.0918	1.0885	1.7893		1.7831
H8	2.6741	2.5522	3.7818	2.0918	1.0885	1.7893	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	115.202	O2	N1	O3	130.717
O2	N1	O4	117.476	O3	N1	O4	111.807
O4	C5	H6	104.353	O4	C5	H7	110.592
O4	C5	H8	110.592	H6	C5	H7	110.604
H6	C5	H8	110.604	H7	C5	H8	109.983

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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