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	hartrees
Energy at 0K	-203.907159
Energy at 298.15K	-203.911781
HF Energy	-203.907159
Nuclear repulsion energy	108.263783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3065	7.57
2	A'	3035	2921	45.86
3	A'	2297	2210	556.11
4	A'	1467	1411	26.26
5	A'	1426	1372	1.17
6	A'	1373	1321	121.93
7	A'	1138	1095	13.09
8	A'	955	919	18.11
9	A'	673	647	8.86
10	A'	247	238	5.99
11	A"	3111	2993	25.31
12	A"	1466	1411	8.63
13	A"	1092	1051	0.32
14	A"	580	558	5.79
15	A"	108	104	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.068	-1.562	0.000
N2	0.680	-0.303	0.000
N3	0.000	0.720	0.000
N4	-0.518	1.733	0.000
H5	0.673	-2.366	0.000
H6	-0.698	-1.658	0.898
H7	-0.698	-1.658	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4651	2.2830	3.3255	1.0932	1.1003	1.1003
N2	1.4651		1.2282	2.3622	2.0631	2.1308	2.1308
N3	2.2830	1.2282		1.1379	3.1581	2.6353	2.6353
N4	3.3255	2.3622	1.1379		4.2681	3.5119	3.5119
H5	1.0932	2.0631	3.1581	4.2681		1.7846	1.7846
H6	1.1003	2.1308	2.6353	3.5119	1.7846		1.7951
H7	1.1003	2.1308	2.6353	3.5119	1.7846	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.636	N2	C1	H5	106.588
N2	C1	H6	111.524	N2	C1	H7	111.524
N2	N3	N4	173.466	H5	C1	H6	108.892
H5	C1	H7	108.892	H6	C1	H7	109.324

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

using model chemistry: HSEh1PBE/aug-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	0.782
2	N	-0.494
3	N	0.668
4	N	-0.571
5	H	-0.222
6	H	-0.082
7	H	-0.082

	x	y	z	Total
	-0.635	-2.213	0.000	2.302
CHELPG
AIM
ESP

	x	y	z
x	4.802	-1.283	0.000
y	-1.283	8.344	0.000
z	0.000	0.000	4.034

<r²>	74.282
(<r²>)^1/2	8.619

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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