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	hartrees
Energy at 0K	-204.097245
Energy at 298.15K	-204.101834
HF Energy	-204.097245
Nuclear repulsion energy	107.771202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3043	11.05
2	A'	3029	2910	44.48
3	A'	2264	2175	442.23
4	A'	1506	1447	14.43
5	A'	1462	1404	10.26
6	A'	1347	1294	118.69
7	A'	1151	1106	11.06
8	A'	924	888	18.65
9	A'	665	639	9.85
10	A'	247	237	6.30
11	A"	3093	2971	30.98
12	A"	1507	1448	6.09
13	A"	1111	1067	0.11
14	A"	573	551	12.70
15	A"	104	100	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	-1.573	0.000
N2	0.680	-0.307	0.000
N3	0.000	0.724	0.000
N4	-0.507	1.748	0.000
H5	0.662	-2.374	0.000
H6	-0.705	-1.672	0.893
H7	-0.705	-1.672	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4742	2.2974	3.3485	1.0895	1.0964	1.0964
N2	1.4742		1.2346	2.3733	2.0666	2.1394	2.1394
N3	2.2974	1.2346		1.1432	3.1671	2.6516	2.6516
N4	3.3485	2.3733	1.1432		4.2843	3.5398	3.5398
H5	1.0895	2.0666	3.1671	4.2843		1.7774	1.7774
H6	1.0964	2.1394	2.6516	3.5398	1.7774		1.7854
H7	1.0964	2.1394	2.6516	3.5398	1.7774	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.736	N2	C1	H5	106.465
N2	C1	H6	111.821	N2	C1	H7	111.821
N2	N3	N4	172.936	H5	C1	H6	108.807
H5	C1	H7	108.807	H6	C1	H7	109.014

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	-0.175
2	N	-0.366
3	N	0.403
4	N	-0.267
5	H	0.144
6	H	0.131
7	H	0.131

	x	y	z	Total
	-0.728	-2.251	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	3.622	-1.322	0.000
y	-1.322	7.253	0.000
z	0.000	0.000	2.822

<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)