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	hartrees
Energy at 0K	-203.952383
Energy at 298.15K	-203.957044
HF Energy	-203.952383
Nuclear repulsion energy	108.932436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3045	8.61
2	A'	3029	2911	44.77
3	A'	2304	2215	533.73
4	A'	1490	1432	21.11
5	A'	1448	1392	2.53
6	A'	1380	1326	128.16
7	A'	1150	1105	11.66
8	A'	952	915	20.45
9	A'	694	667	9.10
10	A'	252	242	6.29
11	A"	3092	2972	27.41
12	A"	1492	1434	7.89
13	A"	1109	1065	0.23
14	A"	612	588	9.94
15	A"	108	104	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.063	-1.555	0.000
N2	0.676	-0.296	0.000
N3	0.000	0.719	0.000
N4	-0.521	1.719	0.000
H5	0.673	-2.354	0.000
H6	-0.690	-1.656	0.890
H7	-0.690	-1.656	-0.890

	C1	N2	N3	N4	H5	H6	H7
C1		1.4608	2.2756	3.3064	1.0862	1.0934	1.0934
N2	1.4608		1.2195	2.3435	2.0579	2.1237	2.1237
N3	2.2756	1.2195		1.1273	3.1458	2.6290	2.6290
N4	3.3064	2.3435	1.1273		4.2442	3.4949	3.4949
H5	1.0862	2.0579	3.1458	4.2442		1.7714	1.7714
H6	1.0934	2.1237	2.6290	3.4949	1.7714		1.7810
H7	1.0934	2.1237	2.6290	3.4949	1.7714	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.915	N2	C1	H5	106.874
N2	C1	H6	111.687	N2	C1	H7	111.687
N2	N3	N4	173.842	H5	C1	H6	108.719
H5	C1	H7	108.719	H6	C1	H7	109.054

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.159
2	N	-0.244
3	N	0.254
4	N	-0.146
5	H	0.112
6	H	0.092
7	H	0.092

	x	y	z	Total
	-0.620	-2.171	0.000	2.257
CHELPG
AIM
ESP

	x	y	z
x	4.173	-1.288	0.000
y	-1.288	7.680	0.000
z	0.000	0.000	3.354

<r²>	73.466
(<r²>)^1/2	8.571

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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