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	hartrees
Energy at 0K	-204.174871
Energy at 298.15K	-204.179461
HF Energy	-204.174871
Nuclear repulsion energy	108.078478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3041	10.67
2	A'	3016	2906	47.68
3	A'	2226	2145	488.35
4	A'	1504	1449	15.02
5	A'	1459	1406	10.58
6	A'	1332	1284	126.64
7	A'	1148	1107	12.73
8	A'	906	873	17.89
9	A'	656	632	11.14
10	A'	243	234	6.60
11	A"	3077	2965	33.73
12	A"	1507	1452	7.04
13	A"	1105	1065	0.46
14	A"	549	529	10.13
15	A"	115	111	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	-1.573	0.000
N2	0.673	-0.306	0.000
N3	0.000	0.722	0.000
N4	-0.494	1.747	0.000
H5	0.659	-2.368	0.000
H6	-0.707	-1.667	0.893
H7	-0.707	-1.667	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4752	2.2968	3.3457	1.0870	1.0943	1.0943
N2	1.4752		1.2285	2.3613	2.0621	2.1343	2.1343
N3	2.2968	1.2285		1.1378	3.1596	2.6469	2.6469
N4	3.3457	2.3613	1.1378		4.2736	3.5354	3.5354
H5	1.0870	2.0621	3.1596	4.2736		1.7768	1.7768
H6	1.0943	2.1343	2.6469	3.5354	1.7768		1.7867
H7	1.0943	2.1343	2.6469	3.5354	1.7768	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.018	N2	C1	H5	106.201
N2	C1	H6	111.462	N2	C1	H7	111.462
N2	N3	N4	172.542	H5	C1	H6	109.090
H5	C1	H7	109.090	H6	C1	H7	109.442

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

using model chemistry: TPSSh/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	-0.265
2	N	-0.319
3	N	0.481
4	N	-0.291
5	H	0.146
6	H	0.123
7	H	0.123

	x	y	z	Total
	-0.764	-2.383	0.000	2.503
CHELPG
AIM
ESP

	x	y	z
x	4.168	-1.460	0.000
y	-1.460	7.857	0.000
z	0.000	0.000	3.370

<r²>	74.643
(<r²>)^1/2	8.640

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

using model chemistry: TPSSh/TZVP

States and conformations

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