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	hartrees
Energy at 0K	-204.064635
Energy at 298.15K	-204.069205
HF Energy	-204.064635
Nuclear repulsion energy	108.679285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	13.90
2	A'	3036	3036	50.40
3	A'	2300	2300	532.97
4	A'	1512	1512	19.65
5	A'	1477	1477	9.71
6	A'	1378	1378	130.89
7	A'	1171	1171	10.42
8	A'	958	958	20.25
9	A'	680	680	9.09
10	A'	253	253	6.34
11	A"	3102	3102	38.38
12	A"	1521	1521	9.81
13	A"	1125	1125	0.21
14	A"	584	584	13.52
15	A"	71	71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.068	-1.556	0.000
N2	0.683	-0.298	0.000
N3	0.000	0.720	0.000
N4	-0.521	1.721	0.000
H5	0.666	-2.358	0.000
H6	-0.695	-1.653	0.892
H7	-0.695	-1.653	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4660	2.2774	3.3086	1.0874	1.0947	1.0947
N2	1.4660		1.2255	2.3505	2.0606	2.1290	2.1290
N3	2.2774	1.2255		1.1286	3.1493	2.6286	2.6286
N4	3.3086	2.3505	1.1286		4.2485	3.4943	3.4943
H5	1.0874	2.0606	3.1493	4.2485		1.7740	1.7740
H6	1.0947	2.1290	2.6286	3.4943	1.7740		1.7845
H7	1.0947	2.1290	2.6286	3.4943	1.7740	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.298	N2	C1	H5	106.672
N2	C1	H6	111.662	N2	C1	H7	111.662
N2	N3	N4	173.623	H5	C1	H6	108.779
H5	C1	H7	108.779	H6	C1	H7	109.182

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

using model chemistry: wB97X-D/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	-0.534
2	N	-0.281
3	N	0.281
4	N	-0.176
5	H	0.248
6	H	0.231
7	H	0.231

	x	y	z	Total
	-0.805	-2.161	0.000	2.306
CHELPG
AIM
ESP

	x	y	z
x	3.787	-1.411	0.000
y	-1.411	7.255	0.000
z	0.000	0.000	2.910

<r²>	73.621
(<r²>)^1/2	8.580

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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