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	hartrees
Energy at 0K	-204.050970
Energy at 298.15K
HF Energy	-204.050970
Nuclear repulsion energy	108.799643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	7.54
2	A'	3050	3050	40.96
3	A'	2325	2325	564.59
4	A'	1515	1515	22.93
5	A'	1469	1469	3.21
6	A'	1372	1372	157.26
7	A'	1161	1161	10.52
8	A'	965	965	21.62
9	A'	690	690	7.71
10	A'	242	242	5.96
11	A"	3117	3117	28.72
12	A"	1517	1517	9.54
13	A"	1119	1119	0.39
14	A"	599	599	14.55
15	A"	68i	68i	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	-1.549	0.000
N2	0.699	-0.290	0.000
N3	0.000	0.720	0.000
N4	-0.549	1.702	0.000
H5	0.673	-2.352	0.000
H6	-0.685	-1.640	0.892
H7	-0.685	-1.640	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4696	2.2696	3.2876	1.0862	1.0936	1.0936
N2	1.4696		1.2279	2.3502	2.0621	2.1298	2.1298
N3	2.2696	1.2279		1.1250	3.1444	2.6146	2.6146
N4	3.2876	2.3502	1.1250		4.2337	3.4620	3.4620
H5	1.0862	2.0621	3.1444	4.2337		1.7736	1.7736
H6	1.0936	2.1298	2.6146	3.4620	1.7736		1.7832
H7	1.0936	2.1298	2.6146	3.4620	1.7736	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.269	N2	C1	H5	106.617
N2	C1	H6	111.542	N2	C1	H7	111.542
N2	N3	N4	174.505	H5	C1	H6	108.909
H5	C1	H7	108.909	H6	C1	H7	109.230

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

using model chemistry: M06-2X/6-311G*

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	-0.550
2	N	-0.286
3	N	0.268
4	N	-0.164
5	H	0.255
6	H	0.239
7	H	0.239

	x	y	z	Total
	-0.864	-2.034	0.000	2.210
CHELPG
AIM
ESP

	x	y	z
x	3.825	-1.453	0.000
y	-1.453	7.196	0.000
z	0.000	0.000	2.879

<r²>	73.313
(<r²>)^1/2	8.562

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

using model chemistry: M06-2X/6-311G*

States and conformations

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