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	hartrees
Energy at 0K	-204.121304
Energy at 298.15K	-204.125909
HF Energy	-204.121304
Nuclear repulsion energy	107.893509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3047	11.28
2	A'	3020	2915	43.33
3	A'	2231	2153	414.65
4	A'	1506	1453	12.05
5	A'	1452	1401	10.10
6	A'	1332	1285	114.56
7	A'	1150	1109	11.82
8	A'	917	885	17.61
9	A'	669	645	9.14
10	A'	245	236	6.06
11	A"	3087	2979	29.92
12	A"	1505	1453	4.79
13	A"	1106	1067	0.30
14	A"	581	561	8.35
15	A"	110	106	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	-1.572	0.000
N2	0.680	-0.306	0.000
N3	0.000	0.722	0.000
N4	-0.503	1.746	0.000
H5	0.661	-2.371	0.000
H6	-0.707	-1.663	0.894
H7	-0.707	-1.663	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4759	2.2948	3.3447	1.0893	1.0959	1.0959
N2	1.4759		1.2324	2.3689	2.0642	2.1363	2.1363
N3	2.2948	1.2324		1.1414	3.1619	2.6434	2.6434
N4	3.3447	2.3689	1.1414		4.2779	3.5306	3.5306
H5	1.0893	2.0642	3.1619	4.2779		1.7806	1.7806
H6	1.0959	2.1363	2.6434	3.5306	1.7806		1.7881
H7	1.0959	2.1363	2.6434	3.5306	1.7806	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.557	N2	C1	H5	106.180
N2	C1	H6	111.481	N2	C1	H7	111.481
N2	N3	N4	172.698	H5	C1	H6	109.142
H5	C1	H7	109.142	H6	C1	H7	109.327

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.348
2	N	-0.296
3	N	0.432
4	N	-0.283
5	H	0.173
6	H	0.161
7	H	0.161

	x	y	z	Total
	-0.610	-2.225	0.000	2.307
CHELPG
AIM
ESP

	x	y	z
x	3.868	-1.204	0.000
y	-1.204	7.460	0.000
z	0.000	0.000	3.163

<r²>	74.369
(<r²>)^1/2	8.624

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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