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	hartrees
Energy at 0K	-202.716538
Energy at 298.15K	-202.721107
HF Energy	-202.716538
Nuclear repulsion energy	106.681659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3077	6.71
2	A'	3058	2946	31.43
3	A'	2093	2016	316.59
4	A'	1555	1498	18.51
5	A'	1480	1425	11.44
6	A'	1252	1206	95.27
7	A'	1149	1107	11.57
8	A'	851	820	7.21
9	A'	661	636	12.58
10	A'	250	241	7.63
11	A"	3125	3010	24.50
12	A"	1559	1502	11.46
13	A"	1108	1068	0.47
14	A"	537	517	8.76
15	A"	114	110	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.109	-1.592	0.000
N2	0.680	-0.324	0.000
N3	0.000	0.727	0.000
N4	-0.465	1.783	0.000
H5	0.624	-2.399	0.000
H6	-0.736	-1.677	0.894
H7	-0.736	-1.677	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4937	2.3221	3.3945	1.0896	1.0959	1.0959
N2	1.4937		1.2516	2.3980	2.0757	2.1535	2.1535
N3	2.3221	1.2516		1.1540	3.1876	2.6691	2.6691
N4	3.3945	2.3980	1.1540		4.3216	3.5847	3.5847
H5	1.0896	2.0757	3.1876	4.3216		1.7807	1.7807
H6	1.0959	2.1535	2.6691	3.5847	1.7807		1.7888
H7	1.0959	2.1535	2.6691	3.5847	1.7807	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.241	N2	C1	H5	105.868
N2	C1	H6	111.603	N2	C1	H7	111.603
N2	N3	N4	170.874	H5	C1	H6	109.130
H5	C1	H7	109.130	H6	C1	H7	109.403

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

using model chemistry: HSEh1PBE/3-21G

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	-0.480
2	N	-0.245
3	N	0.032
4	N	-0.042
5	H	0.259
6	H	0.238
7	H	0.238

	x	y	z	Total
	-1.000	-2.289	0.000	2.497
CHELPG
AIM
ESP

	x	y	z
x	3.064	-1.241	0.000
y	-1.241	6.897	0.000
z	0.000	0.000	2.285

<r²>	75.931
(<r²>)^1/2	8.714

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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