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	hartrees
Energy at 0K	-203.786073
Energy at 298.15K	-203.790590
HF Energy	-203.786073
Nuclear repulsion energy	106.845748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3079	6.69
2	A'	3059	2927	42.07
3	A'	2187	2092	412.86
4	A'	1535	1468	19.38
5	A'	1493	1429	7.54
6	A'	1346	1288	90.82
7	A'	1166	1115	16.18
8	A'	891	852	8.64
9	A'	620	593	15.58
10	A'	248	237	8.28
11	A"	3136	3000	28.18
12	A"	1540	1473	12.54
13	A"	1127	1078	0.02
14	A"	485	464	9.32
15	A"	112	108	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	-0.653	0.000
N2	0.000	-0.715	0.000
N3	0.645	0.345	0.000
N4	1.410	1.213	0.000
H5	-1.819	-1.684	0.000
H6	-1.861	-0.149	0.893
H7	-1.861	-0.149	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4751	2.3423	3.4343	1.0880	1.0959	1.0959
N2	1.4751		1.2411	2.3881	2.0615	2.1403	2.1403
N3	2.3423	1.2411		1.1562	3.1927	2.7059	2.7059
N4	3.4343	2.3881	1.1562		4.3381	3.6535	3.6535
H5	1.0880	2.0615	3.1927	4.3381		1.7767	1.7767
H6	1.0959	2.1403	2.7059	3.6535	1.7767		1.7856
H7	1.0959	2.1403	2.7059	3.6535	1.7767	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.901	N2	C1	H5	106.096
N2	C1	H6	111.864	N2	C1	H7	111.864
N2	N3	N4	169.928	H5	C1	H6	108.894
H5	C1	H7	108.894	H6	C1	H7	109.115

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

using model chemistry: HSEh1PBE/6-31G

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	-0.354
2	N	-0.233
3	N	0.101
4	N	-0.116
5	H	0.215
6	H	0.193
7	H	0.193

	x	y	z	Total
	-2.770	-0.288	0.000	2.785
CHELPG
AIM
ESP

	x	y	z
x	5.597	2.473	0.000
y	2.473	5.329	0.000
z	0.000	0.000	2.580

<r²>	76.854
(<r²>)^1/2	8.767

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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