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	hartrees
Energy at 0K	-203.926440
Energy at 298.15K	-203.931053
HF Energy	-203.926440
Nuclear repulsion energy	108.855900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3050	7.39
2	A'	3033	2910	45.23
3	A'	2310	2216	559.78
4	A'	1489	1428	24.94
5	A'	1456	1397	3.76
6	A'	1385	1329	127.17
7	A'	1150	1103	12.61
8	A'	949	910	20.04
9	A'	672	645	9.81
10	A'	245	236	6.82
11	A"	3098	2973	27.63
12	A"	1491	1431	9.60
13	A"	1108	1064	0.19
14	A"	564	541	12.95
15	A"	110	105	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.558	0.000
N2	0.671	-0.299	0.000
N3	0.000	0.719	0.000
N4	-0.508	1.727	0.000
H5	0.668	-2.357	0.000
H6	-0.696	-1.661	0.892
H7	-0.696	-1.661	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4605	2.2777	3.3134	1.0872	1.0948	1.0948
N2	1.4605		1.2195	2.3442	2.0574	2.1258	2.1258
N3	2.2777	1.2195		1.1286	3.1471	2.6347	2.6347
N4	3.3134	2.3442	1.1286		4.2491	3.5075	3.5075
H5	1.0872	2.0574	3.1471	4.2491		1.7723	1.7723
H6	1.0948	2.1258	2.6347	3.5075	1.7723		1.7835
H7	1.0948	2.1258	2.6347	3.5075	1.7723	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.110	N2	C1	H5	106.798
N2	C1	H6	111.799	N2	C1	H7	111.799
N2	N3	N4	173.365	H5	C1	H6	108.626
H5	C1	H7	108.626	H6	C1	H7	109.076

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

using model chemistry: PBE1PBE/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	-0.322
2	N	-0.309
3	N	0.493
4	N	-0.290
5	H	0.159
6	H	0.135
7	H	0.135

	x	y	z	Total
	-0.782	-2.293	0.000	2.423
CHELPG
AIM
ESP

	x	y	z
x	4.166	-1.485	0.000
y	-1.485	7.677	0.000
z	0.000	0.000	3.356

<r²>	73.773
(<r²>)^1/2	8.589

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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