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	hartrees
Energy at 0K	-319.317458
Energy at 298.15K	-319.323267
HF Energy	-318.467207
Nuclear repulsion energy	188.616629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3055	5.11
2	A'	3115	2949	12.26
3	A'	1849	1750	419.09
4	A'	1549	1466	5.38
5	A'	1517	1436	38.44
6	A'	1413	1337	210.21
7	A'	1231	1165	3.20
8	A'	1103	1044	134.74
9	A'	936	886	124.61
10	A'	708	670	3.57
11	A'	610	578	3.93
12	A'	364	345	4.15
13	A"	3212	3040	13.13
14	A"	1530	1448	7.78
15	A"	1200	1136	1.22
16	A"	791	749	20.54
17	A"	231	218	0.94
18	A"	139	132	2.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.613	0.000
O2	-1.212	0.582	0.000
O3	0.753	1.556	0.000
O4	0.673	-0.570	0.000
C5	-0.133	-1.770	0.000
H6	0.596	-2.579	0.000
H7	-0.754	-1.819	0.892
H8	-0.754	-1.819	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2124	1.2067	1.3605	2.3866	3.2467	2.6984	2.6984
O2	1.2124		2.1929	2.2089	2.5882	3.6414	2.6029	2.6029
O3	1.2067	2.1929		2.1271	3.4418	4.1375	3.8026	3.8026
O4	1.3605	2.2089	2.1271		1.4453	2.0104	2.0959	2.0959
C5	2.3866	2.5882	3.4418	1.4453		1.0882	1.0884	1.0884
H6	3.2467	3.6414	4.1375	2.0104	1.0882		1.7871	1.7871
H7	2.6984	2.6029	3.8026	2.0959	1.0884	1.7871		1.7845
H8	2.6984	2.6029	3.8026	2.0959	1.0884	1.7871	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.518	O2	N1	O3	130.052
O2	N1	O4	118.184	O3	N1	O4	111.763
O4	C5	H6	104.139	O4	C5	H7	110.842
O4	C5	H8	110.842	H6	C5	H7	110.383
H6	C5	H8	110.383	H7	C5	H8	110.121

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

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

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