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	hartrees
Energy at 0K	-203.977307
Energy at 298.15K	-203.981876
HF Energy	-203.742191
Nuclear repulsion energy	108.010690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3043	9.12
2	A'	3049	2910	46.05
3	A'	2191	2091	464.77
4	A'	1509	1440	15.78
5	A'	1471	1404	16.10
6	A'	1329	1269	112.81
7	A'	1158	1106	12.60
8	A'	918	876	17.62
9	A'	653	623	12.08
10	A'	241	230	7.32
11	A"	3115	2973	28.78
12	A"	1507	1438	7.97
13	A"	1122	1071	0.61
14	A"	520	497	9.00
15	A"	114	109	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	-1.572	0.000
N2	0.674	-0.309	0.000
N3	0.000	0.720	0.000
N4	-0.493	1.751	0.000
H5	0.649	-2.372	0.000
H6	-0.708	-1.662	0.891
H7	-0.708	-1.662	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4720	2.2931	3.3480	1.0846	1.0916	1.0916
N2	1.4720		1.2298	2.3674	2.0626	2.1289	2.1289
N3	2.2931	1.2298		1.1429	3.1588	2.6398	2.6398
N4	3.3480	2.3674	1.1429		4.2779	3.5342	3.5342
H5	1.0846	2.0626	3.1588	4.2779		1.7714	1.7714
H6	1.0916	2.1289	2.6398	3.5342	1.7714		1.7814
H7	1.0916	2.1289	2.6398	3.5342	1.7714	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.859	N2	C1	H5	106.582
N2	C1	H6	111.424	N2	C1	H7	111.424
N2	N3	N4	172.334	H5	C1	H6	108.981
H5	C1	H7	108.981	H6	C1	H7	109.361

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

using model chemistry: B2PLYP/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	-0.273
2	N	-0.305
3	N	0.444
4	N	-0.263
5	H	0.147
6	H	0.125
7	H	0.125

	x	y	z	Total
	-0.778	-2.381	0.000	2.505
CHELPG
AIM
ESP

	x	y	z
x	4.185	-1.519	0.000
y	-1.519	7.830	0.000
z	0.000	0.000	3.364

<r²>	74.841
(<r²>)^1/2	8.651

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

using model chemistry: B2PLYP/TZVP

States and conformations

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