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	hartrees
Energy at 0K	-204.093314
Energy at 298.15K	-204.097899
HF Energy	-204.093314
Nuclear repulsion energy	107.768721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3040	11.82
2	A'	3037	2910	45.03
3	A'	2264	2169	441.42
4	A'	1521	1457	14.38
5	A'	1475	1413	11.29
6	A'	1349	1292	118.93
7	A'	1159	1110	10.62
8	A'	926	887	18.75
9	A'	665	637	10.01
10	A'	247	237	6.33
11	A"	3097	2967	32.31
12	A"	1523	1459	6.23
13	A"	1120	1073	0.13
14	A"	573	549	12.82
15	A"	104	100	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	-1.573	0.000
N2	0.680	-0.307	0.000
N3	0.000	0.723	0.000
N4	-0.507	1.748	0.000
H5	0.664	-2.373	0.000
H6	-0.705	-1.671	0.894
H7	-0.705	-1.671	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4740	2.2973	3.3483	1.0903	1.0972	1.0972
N2	1.4740		1.2346	2.3733	2.0661	2.1393	2.1393
N3	2.2973	1.2346		1.1432	3.1670	2.6512	2.6512
N4	3.3483	2.3733	1.1432		4.2843	3.5392	3.5392
H5	1.0903	2.0661	3.1670	4.2843		1.7794	1.7794
H6	1.0972	2.1393	2.6512	3.5392	1.7794		1.7872
H7	1.0972	2.1393	2.6512	3.5392	1.7794	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.742	N2	C1	H5	106.401
N2	C1	H6	111.775	N2	C1	H7	111.775
N2	N3	N4	172.946	H5	C1	H6	108.865
H5	C1	H7	108.865	H6	C1	H7	109.056

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.308
2	N	-0.353
3	N	0.401
4	N	-0.267
5	H	0.186
6	H	0.170
7	H	0.170

	x	y	z	Total
	-0.726	-2.245	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	3.594	-1.326	0.000
y	-1.326	7.203	0.000
z	0.000	0.000	2.792

<r²>	74.686
(<r²>)^1/2	8.642

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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