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	hartrees
Energy at 0K	-204.029987
Energy at 298.15K	-204.034594
HF Energy	-204.029987
Nuclear repulsion energy	108.054225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3063	7.63
2	A'	3021	2916	46.73
3	A'	2295	2215	443.94
4	A'	1465	1414	21.91
5	A'	1427	1377	2.81
6	A'	1373	1325	108.70
7	A'	1136	1096	12.92
8	A'	950	917	19.44
9	A'	671	648	9.27
10	A'	249	240	6.48
11	A"	3096	2988	27.64
12	A"	1463	1412	7.53
13	A"	1088	1050	0.06
14	A"	581	560	12.02
15	A"	103	99	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	-1.566	0.000
N2	0.675	-0.307	0.000
N3	0.000	0.721	0.000
N4	-0.504	1.744	0.000
H5	0.667	-2.373	0.000
H6	-0.708	-1.669	0.898
H7	-0.708	-1.669	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4647	2.2874	3.3374	1.0962	1.1037	1.1037
N2	1.4647		1.2293	2.3657	2.0663	2.1382	2.1382
N3	2.2874	1.2293		1.1409	3.1649	2.6488	2.6488
N4	3.3374	2.3657	1.1409		4.2806	3.5349	3.5349
H5	1.0962	2.0663	3.1649	4.2806		1.7866	1.7866
H6	1.1037	2.1382	2.6488	3.5349	1.7866		1.7964
H7	1.1037	2.1382	2.6488	3.5349	1.7866	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.948	N2	C1	H5	106.697
N2	C1	H6	111.943	N2	C1	H7	111.943
N2	N3	N4	172.933	H5	C1	H6	108.601
H5	C1	H7	108.601	H6	C1	H7	108.935

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

using model chemistry: B3PW91/cc-pVDZ

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	0.015
2	N	-0.303
3	N	0.297
4	N	-0.201
5	H	0.069
6	H	0.061
7	H	0.061

	x	y	z	Total
	-0.664	-2.161	0.000	2.261
CHELPG
AIM
ESP

	x	y	z
x	3.612	-1.276	0.000
y	-1.276	7.314	0.000
z	0.000	0.000	2.827

<r²>	74.261
(<r²>)^1/2	8.617

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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