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	hartrees
Energy at 0K	-204.031205
Energy at 298.15K	-204.035730
HF Energy	-204.031205
Nuclear repulsion energy	108.613246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	9.35
2	A'	3038	3038	40.32
3	A'	2299	2299	493.18
4	A'	1494	1494	15.66
5	A'	1459	1459	9.08
6	A'	1371	1371	129.56
7	A'	1161	1161	10.97
8	A'	958	958	19.26
9	A'	687	687	8.11
10	A'	253	253	5.92
11	A"	3110	3110	25.55
12	A"	1501	1501	6.99
13	A"	1115	1115	0.25
14	A"	603	603	11.31
15	A"	41	41	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	-1.556	0.000
N2	0.687	-0.297	0.000
N3	0.000	0.720	0.000
N4	-0.526	1.719	0.000
H5	0.669	-2.358	0.000
H6	-0.695	-1.651	0.893
H7	-0.695	-1.651	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4674	2.2762	3.3069	1.0890	1.0956	1.0956
N2	1.4674		1.2265	2.3527	2.0613	2.1306	2.1306
N3	2.2762	1.2265		1.1297	3.1494	2.6266	2.6266
N4	3.3069	2.3527	1.1297		4.2488	3.4905	3.4905
H5	1.0890	2.0613	3.1494	4.2488		1.7771	1.7771
H6	1.0956	2.1306	2.6266	3.4905	1.7771		1.7859
H7	1.0956	2.1306	2.6266	3.4905	1.7771	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.039	N2	C1	H5	106.540
N2	C1	H6	111.646	N2	C1	H7	111.646
N2	N3	N4	173.709	H5	C1	H6	108.868
H5	C1	H7	108.868	H6	C1	H7	109.173

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.348
2	N	-0.306
3	N	0.444
4	N	-0.282
5	H	0.174
6	H	0.159
7	H	0.159

	x	y	z	Total
	-0.681	-2.103	0.000	2.211
CHELPG
AIM
ESP

	x	y	z
x	3.886	-1.276	0.000
y	-1.276	7.270	0.000
z	0.000	0.000	3.143

<r²>	73.415
(<r²>)^1/2	8.568

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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