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	hartrees
Energy at 0K	-204.128794
Energy at 298.15K	-204.133355
HF Energy	-204.128794
Nuclear repulsion energy	107.227776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3058	11.60
2	A'	2940	2931	48.96
3	A'	2131	2125	398.15
4	A'	1458	1454	11.94
5	A'	1412	1407	11.01
6	A'	1278	1275	102.48
7	A'	1114	1111	9.99
8	A'	864	862	16.54
9	A'	647	645	10.94
10	A'	243	242	6.00
11	A"	2990	2981	32.50
12	A"	1459	1455	5.91
13	A"	1075	1072	0.25
14	A"	553	551	7.43
15	A"	114	114	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	-1.589	0.000
N2	0.672	-0.310	0.000
N3	0.000	0.729	0.000
N4	-0.492	1.766	0.000
H5	0.661	-2.388	0.000
H6	-0.711	-1.686	0.896
H7	-0.711	-1.686	-0.896

	C1	N2	N3	N4	H5	H6	H7
C1		1.4846	2.3193	3.3804	1.0917	1.0988	1.0988
N2	1.4846		1.2374	2.3808	2.0777	2.1468	2.1468
N3	2.3193	1.2374		1.1485	3.1862	2.6721	2.6721
N4	3.3804	2.3808	1.1485		4.3117	3.5736	3.5736
H5	1.0917	2.0777	3.1862	4.3117		1.7832	1.7832
H6	1.0988	2.1468	2.6721	3.5736	1.7832		1.7916
H7	1.0988	2.1468	2.6721	3.5736	1.7832	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.576	N2	C1	H5	106.505
N2	C1	H6	111.525	N2	C1	H7	111.525
N2	N3	N4	172.496	H5	C1	H6	108.989
H5	C1	H7	108.989	H6	C1	H7	109.220

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

using model chemistry: BLYP/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	-0.144
2	N	-0.205
3	N	0.175
4	N	-0.114
5	H	0.108
6	H	0.090
7	H	0.090

	x	y	z	Total
	-0.556	-2.318	0.000	2.384
CHELPG
AIM
ESP

	x	y	z
x	4.246	-1.245	0.000
y	-1.245	8.136	0.000
z	0.000	0.000	3.455

<r²>	75.795
(<r²>)^1/2	8.706

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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