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	hartrees
Energy at 0K	-202.949818
Energy at 298.15K	-202.954335
HF Energy	-202.949818
Nuclear repulsion energy	105.644645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3070	10.19
2	A'	3040	2946	32.26
3	A'	1986	1924	256.85
4	A'	1559	1510	14.68
5	A'	1469	1423	16.83
6	A'	1179	1142	101.80
7	A'	1133	1098	2.04
8	A'	808	782	5.18
9	A'	640	620	13.10
10	A'	243	236	7.04
11	A"	3104	3007	30.50
12	A"	1561	1512	8.40
13	A"	1093	1059	0.22
14	A"	514	498	6.12
15	A"	119	115	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.125	-1.605	0.000
N2	0.696	-0.331	0.000
N3	0.000	0.730	0.000
N4	-0.461	1.801	0.000
H5	0.605	-2.415	0.000
H6	-0.751	-1.675	0.897
H7	-0.751	-1.675	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.5163	2.3384	3.4229	1.0903	1.0960	1.0960
N2	1.5163		1.2685	2.4254	2.0860	2.1689	2.1689
N3	2.3384	1.2685		1.1661	3.2022	2.6737	2.6737
N4	3.4229	2.4254	1.1661		4.3485	3.6011	3.6011
H5	1.0903	2.0860	3.2022	4.3485		1.7866	1.7866
H6	1.0960	2.1689	2.6737	3.6011	1.7866		1.7945
H7	1.0960	2.1689	2.6737	3.6011	1.7866	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.923	N2	C1	H5	105.143
N2	C1	H6	111.231	N2	C1	H7	111.231
N2	N3	N4	169.982	H5	C1	H6	109.610
H5	C1	H7	109.610	H6	C1	H7	109.904

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

using model chemistry: TPSSh/3-21G

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	-0.448
2	N	-0.241
3	N	0.031
4	N	-0.047
5	H	0.247
6	H	0.229
7	H	0.229

	x	y	z	Total
	-0.979	-2.322	0.000	2.520
CHELPG
AIM
ESP

	x	y	z
x	3.111	-1.217	0.000
y	-1.217	7.066	0.000
z	0.000	0.000	2.310

<r²>	76.897
(<r²>)^1/2	8.769

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

using model chemistry: TPSSh/3-21G

States and conformations

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