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	hartrees
Energy at 0K	-204.062360
Energy at 298.15K	-204.066864
HF Energy	-204.062360
Nuclear repulsion energy	106.509554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3070	10.06
2	A'	2948	2933	52.65
3	A'	2128	2117	419.90
4	A'	1456	1449	15.46
5	A'	1413	1406	11.70
6	A'	1276	1270	100.25
7	A'	1111	1105	10.86
8	A'	866	861	15.60
9	A'	627	624	11.47
10	A'	238	237	6.54
11	A"	3008	2992	31.98
12	A"	1459	1451	7.36
13	A"	1073	1067	0.23
14	A"	516	513	4.94
15	A"	114	113	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	-1.596	0.000
N2	0.677	-0.319	0.000
N3	0.000	0.729	0.000
N4	-0.487	1.783	0.000
H5	0.655	-2.401	0.000
H6	-0.721	-1.689	0.901
H7	-0.721	-1.689	-0.901

	C1	N2	N3	N4	H5	H6	H7
C1		1.4900	2.3266	3.4025	1.0965	1.1037	1.1037
N2	1.4900		1.2469	2.4022	2.0821	2.1546	2.1546
N3	2.3266	1.2469		1.1613	3.1971	2.6787	2.6787
N4	3.4025	2.4022	1.1613		4.3367	3.5945	3.5945
H5	1.0965	2.0821	3.1971	4.3367		1.7921	1.7921
H6	1.1037	2.1546	2.6787	3.5945	1.7921		1.8018
H7	1.1037	2.1546	2.6787	3.5945	1.7921	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.169	N2	C1	H5	106.226
N2	C1	H6	111.472	N2	C1	H7	111.472
N2	N3	N4	171.916	H5	C1	H6	109.081
H5	C1	H7	109.081	H6	C1	H7	109.417

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

using model chemistry: BLYP/6-31+G**

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	-0.390
2	N	-0.539
3	N	0.980
4	N	-0.531
5	H	0.166
6	H	0.157
7	H	0.157

	x	y	z	Total
	-0.692	-2.514	0.000	2.608
CHELPG
AIM
ESP

	x	y	z
x	4.528	-1.469	0.000
y	-1.469	8.535	0.000
z	0.000	0.000	3.672

<r²>	76.776
(<r²>)^1/2	8.762

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

using model chemistry: BLYP/6-31+G**

States and conformations

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