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	hartrees
Energy at 0K	-36.046209
Energy at 298.15K	-36.050767
HF Energy	-36.046209
Nuclear repulsion energy	57.508408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3038	33.33
2	A'	3211	2894	84.00
3	A'	2186	1970	656.39
4	A'	1626	1466	21.63
5	A'	1587	1430	13.25
6	A'	1254	1131	18.68
7	A'	1234	1112	272.34
8	A'	902	813	47.37
9	A'	631	569	16.18
10	A'	252	227	5.23
11	A"	3290	2966	93.38
12	A"	1633	1472	9.15
13	A"	1205	1086	1.27
14	A"	471	424	12.56
15	A"	127	114	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	-1.591	0.000
N2	0.689	-0.342	0.000
N3	0.000	0.736	0.000
N4	-0.443	1.789	0.000
H5	0.584	-2.402	0.000
H6	-0.757	-1.667	0.890
H7	-0.757	-1.667	-0.890

	C1	N2	N3	N4	H5	H6	H7
C1		1.4948	2.3311	3.3950	1.0814	1.0900	1.0900
N2	1.4948		1.2798	2.4138	2.0621	2.1540	2.1540
N3	2.3311	1.2798		1.1428	3.1916	2.6723	2.6723
N4	3.3950	2.4138	1.1428		4.3151	3.5831	3.5831
H5	1.0814	2.0621	3.1916	4.3151		1.7692	1.7692
H6	1.0900	2.1540	2.6723	3.5831	1.7692		1.7792
H7	1.0900	2.1540	2.6723	3.5831	1.7692	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.094	N2	C1	H5	105.209
N2	C1	H6	111.925	N2	C1	H7	111.925
N2	N3	N4	170.242	H5	C1	H6	109.126
H5	C1	H7	109.126	H6	C1	H7	109.398

All results from a given calculation for CH₃N₃ (methyl azide)

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.359
2	N	-0.112
3	N	0.210
4	N	-0.217
5	H	0.191
6	H	0.143
7	H	0.143

	x	y	z	Total
	-1.724	-1.915	0.000	2.577
CHELPG
AIM
ESP

	x	y	z
x	3.392	-1.603	0.000
y	-1.603	7.650	0.000
z	0.000	0.000	2.351

<r²>	62.614
(<r²>)^1/2	7.913

All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CH₃N₃ (methyl azide)