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	hartrees
Energy at 0K	-203.888266
Energy at 298.15K	-203.892880
HF Energy	-203.888266
Nuclear repulsion energy	108.343453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3051	7.44
2	A'	3045	2907	48.12
3	A'	2309	2205	563.78
4	A'	1495	1428	24.84
5	A'	1457	1391	3.11
6	A'	1386	1323	123.57
7	A'	1151	1099	12.78
8	A'	954	911	20.15
9	A'	671	641	9.33
10	A'	248	237	6.92
11	A"	3117	2976	27.10
12	A"	1499	1431	9.38
13	A"	1110	1060	0.23
14	A"	571	546	8.76
15	A"	110	105	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	-1.561	0.000
N2	0.679	-0.302	0.000
N3	0.000	0.720	0.000
N4	-0.518	1.733	0.000
H5	0.671	-2.362	0.000
H6	-0.695	-1.660	0.894
H7	-0.695	-1.660	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4637	2.2820	3.3252	1.0892	1.0964	1.0964
N2	1.4637		1.2268	2.3613	2.0598	2.1284	2.1284
N3	2.2820	1.2268		1.1384	3.1539	2.6354	2.6354
N4	3.3252	2.3613	1.1384		4.2644	3.5135	3.5135
H5	1.0892	2.0598	3.1539	4.2644		1.7767	1.7767
H6	1.0964	2.1284	2.6354	3.5135	1.7767		1.7872
H7	1.0964	2.1284	2.6354	3.5135	1.7767	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.747	N2	C1	H5	106.660
N2	C1	H6	111.679	N2	C1	H7	111.679
N2	N3	N4	173.488	H5	C1	H6	108.766
H5	C1	H7	108.766	H6	C1	H7	109.186

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.461
2	N	-0.559
3	N	0.882
4	N	-0.404
5	H	0.191
6	H	0.175
7	H	0.175

	x	y	z	Total
	-0.766	-2.341	0.000	2.463
CHELPG
AIM
ESP

	x	y	z
x	4.347	-1.508	0.000
y	-1.508	7.897	0.000
z	0.000	0.000	3.479

<r²>	74.275
(<r²>)^1/2	8.618

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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