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	hartrees
Energy at 0K	-37.012640
Energy at 298.15K	-37.017093
HF Energy	-37.012640
Nuclear repulsion energy	56.691421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3065	14.71
2	A'	2982	2906	60.99
3	A'	1999	1948	355.07
4	A'	1501	1463	18.53
5	A'	1459	1422	11.88
6	A'	1224	1193	101.38
7	A'	1136	1107	16.08
8	A'	839	818	8.25
9	A'	586	571	15.42
10	A'	236	230	7.06
11	A"	3066	2987	48.24
12	A"	1505	1467	10.34
13	A"	1097	1069	0.14
14	A"	451	440	7.67
15	A"	120	117	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.139	-1.627	0.000
N2	0.665	-0.352	0.000
N3	0.000	0.739	0.000
N4	-0.412	1.844	0.000
H5	0.596	-2.433	0.000
H6	-0.768	-1.711	0.897
H7	-0.768	-1.711	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.5076	2.3707	3.4826	1.0909	1.0989	1.0989
N2	1.5076		1.2780	2.4465	2.0824	2.1692	2.1692
N3	2.3707	1.2780		1.1796	3.2281	2.7201	2.7201
N4	3.4826	2.4465	1.1796		4.3951	3.6844	3.6844
H5	1.0909	2.0824	3.2281	4.3951		1.7852	1.7852
H6	1.0989	2.1692	2.7201	3.6844	1.7852		1.7946
H7	1.0989	2.1692	2.7201	3.6844	1.7852	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.408	N2	C1	H5	105.403
N2	C1	H6	111.698	N2	C1	H7	111.698
N2	N3	N4	169.088	H5	C1	H6	109.222
H5	C1	H7	109.222	H6	C1	H7	109.481

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

using model chemistry: B3LYP/CEP-121G

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	-0.441
2	N	-0.106
3	N	0.232
4	N	-0.225
5	H	0.199
6	H	0.171
7	H	0.171

	x	y	z	Total
	-1.103	-2.574	0.000	2.801
CHELPG
AIM
ESP

	x	y	z
x	3.828	-1.403	0.000
y	-1.403	8.363	0.000
z	0.000	0.000	3.004

<r²>	64.223
(<r²>)^1/2	8.014

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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