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	hartrees
Energy at 0K	-204.085447
Energy at 298.15K	-204.089984
HF Energy	-204.085447
Nuclear repulsion energy	108.853419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3046	8.83
2	A'	3041	2904	44.42
3	A'	2301	2198	591.71
4	A'	1494	1427	17.59
5	A'	1466	1400	12.50
6	A'	1374	1312	145.76
7	A'	1160	1108	11.61
8	A'	948	905	20.28
9	A'	671	641	9.36
10	A'	250	238	6.36
11	A"	3108	2968	29.07
12	A"	1504	1436	9.53
13	A"	1116	1066	0.36
14	A"	554	529	14.03
15	A"	67	64	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.071	-1.556	0.000
N2	0.679	-0.297	0.000
N3	0.000	0.719	0.000
N4	-0.514	1.721	0.000
H5	0.663	-2.356	0.000
H6	-0.697	-1.653	0.891
H7	-0.697	-1.653	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4659	2.2766	3.3064	1.0860	1.0935	1.0935
N2	1.4659		1.2225	2.3439	2.0590	2.1281	2.1281
N3	2.2766	1.2225		1.1254	3.1460	2.6287	2.6287
N4	3.3064	2.3439	1.1254		4.2431	3.4945	3.4945
H5	1.0860	2.0590	3.1460	4.2431		1.7717	1.7717
H6	1.0935	2.1281	2.6287	3.4945	1.7717		1.7828
H7	1.0935	2.1281	2.6287	3.4945	1.7717	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.437	N2	C1	H5	106.631
N2	C1	H6	111.682	N2	C1	H7	111.682
N2	N3	N4	173.401	H5	C1	H6	108.761
H5	C1	H7	108.761	H6	C1	H7	109.217

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

using model chemistry: wB97X-D/TZVP

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	-0.305
2	N	-0.341
3	N	0.511
4	N	-0.288
5	H	0.157
6	H	0.133
7	H	0.133

	x	y	z	Total
	-0.854	-2.225	0.000	2.383
CHELPG
AIM
ESP

	x	y	z
x	4.202	-1.535	0.000
y	-1.535	7.631	0.000
z	0.000	0.000	3.359

<r²>	73.619
(<r²>)^1/2	8.580

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

using model chemistry: wB97X-D/TZVP

States and conformations

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