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	hartrees
Energy at 0K	-320.102752
Energy at 298.15K	-320.108503
HF Energy	-320.102752
Nuclear repulsion energy	188.954929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3063	3.40
2	A'	3088	2942	15.41
3	A'	1779	1695	477.29
4	A'	1504	1433	1.57
5	A'	1484	1414	54.15
6	A'	1385	1320	222.08
7	A'	1209	1151	1.69
8	A'	1075	1024	134.43
9	A'	919	876	148.66
10	A'	702	669	8.42
11	A'	603	575	2.55
12	A'	351	334	3.96
13	A"	3186	3035	11.11
14	A"	1490	1419	12.28
15	A"	1182	1126	0.72
16	A"	790	752	15.00
17	A"	205	196	1.71
18	A"	131	125	1.67

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.614	0.000
O2	-1.210	0.591	0.000
O3	0.756	1.552	0.000
O4	0.665	-0.572	0.000
C5	-0.130	-1.774	0.000
H6	0.600	-2.578	0.000
H7	-0.751	-1.826	0.892
H8	-0.751	-1.826	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2099	1.2045	1.3592	2.3913	3.2480	2.7044	2.7044
O2	1.2099		2.1877	2.2056	2.5993	3.6494	2.6169	2.6169
O3	1.2045	2.1877		2.1256	3.4417	4.1329	3.8049	3.8049
O4	1.3592	2.2056	2.1256		1.4412	2.0074	2.0912	2.0912
C5	2.3913	2.5993	3.4417	1.4412		1.0866	1.0877	1.0877
H6	3.2480	3.6494	4.1329	2.0074	1.0866		1.7851	1.7851
H7	2.7044	2.6169	3.8049	2.0912	1.0877	1.7851		1.7836
H8	2.7044	2.6169	3.8049	2.0912	1.0877	1.7851	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	117.247	O2	N1	O3	129.948
O2	N1	O4	118.179	O3	N1	O4	111.873
O4	C5	H6	104.266	O4	C5	H7	110.791
O4	C5	H8	110.791	H6	C5	H7	110.362
H6	C5	H8	110.362	H7	C5	H8	110.140

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

using model chemistry: wB97X-D/cc-pVDZ

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	N	0.005
2	O	-0.141
3	O	-0.101
4	O	-0.073
5	C	-0.240
6	H	0.182
7	H	0.184
8	H	0.184

	x	y	z	Total
	-0.403	-3.497	0.000	3.520
CHELPG
AIM
ESP

	x	y	z
x	5.438	0.388	0.000
y	0.388	6.514	0.000
z	0.000	0.000	3.460

<r²>	99.762
(<r²>)^1/2	9.988

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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