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	hartrees
Energy at 0K	-204.052695
Energy at 298.15K	-204.057330
HF Energy	-204.052695
Nuclear repulsion energy	108.651270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3043	8.01
2	A'	3045	2907	40.62
3	A'	2310	2205	475.43
4	A'	1496	1428	18.77
5	A'	1454	1388	3.44
6	A'	1379	1317	119.68
7	A'	1154	1102	11.64
8	A'	954	911	19.08
9	A'	688	657	8.59
10	A'	250	238	6.20
11	A"	3117	2976	23.86
12	A"	1497	1429	6.68
13	A"	1112	1062	0.14
14	A"	605	577	10.37
15	A"	103	98	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.068	-1.558	0.000
N2	0.678	-0.300	0.000
N3	0.000	0.719	0.000
N4	-0.516	1.726	0.000
H5	0.669	-2.358	0.000
H6	-0.696	-1.657	0.892
H7	-0.696	-1.657	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4631	2.2780	3.3145	1.0882	1.0949	1.0949
N2	1.4631		1.2236	2.3515	2.0587	2.1276	2.1276
N3	2.2780	1.2236		1.1317	3.1492	2.6317	2.6317
N4	3.3145	2.3515	1.1317		4.2529	3.5035	3.5035
H5	1.0882	2.0587	3.1492	4.2529		1.7748	1.7748
H6	1.0949	2.1276	2.6317	3.5035	1.7748		1.7831
H7	1.0949	2.1276	2.6317	3.5035	1.7748	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.672	N2	C1	H5	106.670
N2	C1	H6	111.744	N2	C1	H7	111.744
N2	N3	N4	173.475	H5	C1	H6	108.772
H5	C1	H7	108.772	H6	C1	H7	109.038

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

using model chemistry: mPW1PW91/6-31G(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	-0.365
2	N	-0.303
3	N	0.446
4	N	-0.285
5	H	0.178
6	H	0.164
7	H	0.164

	x	y	z	Total
	-0.630	-2.151	0.000	2.241
CHELPG
AIM
ESP

	x	y	z
x	3.846	-1.224	0.000
y	-1.224	7.292	0.000
z	0.000	0.000	3.134

<r²>	73.502
(<r²>)^1/2	8.573

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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