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	hartrees
Energy at 0K	-204.148402
Energy at 298.15K	-204.153014
HF Energy	-204.148402
Nuclear repulsion energy	108.147674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3041	11.44
2	A'	3008	2908	48.67
3	A'	2248	2173	476.29
4	A'	1493	1444	16.71
5	A'	1453	1405	7.53
6	A'	1344	1299	120.39
7	A'	1149	1111	11.18
8	A'	919	888	19.10
9	A'	666	644	10.47
10	A'	248	240	6.41
11	A"	3065	2963	35.69
12	A"	1495	1445	8.19
13	A"	1106	1069	0.22
14	A"	574	555	11.65
15	A"	110	107	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.073	-1.571	0.000
N2	0.676	-0.302	0.000
N3	0.000	0.724	0.000
N4	-0.508	1.740	0.000
H5	0.667	-2.368	0.000
H6	-0.700	-1.670	0.893
H7	-0.700	-1.670	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4732	2.2963	3.3391	1.0877	1.0952	1.0952
N2	1.4732		1.2288	2.3603	2.0662	2.1353	2.1353
N3	2.2963	1.2288		1.1356	3.1636	2.6493	2.6493
N4	3.3391	2.3603	1.1356		4.2727	3.5297	3.5297
H5	1.0877	2.0662	3.1636	4.2727		1.7753	1.7753
H6	1.0952	2.1353	2.6493	3.5297	1.7753		1.7853
H7	1.0952	2.1353	2.6493	3.5297	1.7753	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.096	N2	C1	H5	106.602
N2	C1	H6	111.636	N2	C1	H7	111.636
N2	N3	N4	173.235	H5	C1	H6	108.839
H5	C1	H7	108.839	H6	C1	H7	109.189

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

using model chemistry: B3LYP/6-311G**

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	-0.181
2	N	-0.277
3	N	0.240
4	N	-0.166
5	H	0.136
6	H	0.124
7	H	0.124

	x	y	z	Total
	-0.725	-2.236	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	3.813	-1.340	0.000
y	-1.340	7.471	0.000
z	0.000	0.000	2.969

<r²>	74.512
(<r²>)^1/2	8.632

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

using model chemistry: B3LYP/6-311G**

States and conformations

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