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	hartrees
Energy at 0K	-203.958294
Energy at 298.15K	-203.962778
HF Energy	-203.958294
Nuclear repulsion energy	106.144478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3232	13.56
2	A'	3064	3064	55.61
3	A'	2134	2134	455.50
4	A'	1522	1522	19.90
5	A'	1488	1488	10.13
6	A'	1326	1326	100.99
7	A'	1160	1160	19.54
8	A'	894	894	11.39
9	A'	620	620	12.49
10	A'	244	244	8.50
11	A"	3153	3153	44.45
12	A"	1537	1537	15.22
13	A"	1117	1117	0.00
14	A"	507	507	5.06
15	A"	92	92	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	-1.611	0.000
N2	0.657	-0.335	0.000
N3	0.000	0.736	0.000
N4	-0.447	1.811	0.000
H5	0.639	-2.403	0.000
H6	-0.734	-1.709	0.894
H7	-0.734	-1.709	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4870	2.3492	3.4383	1.0882	1.0961	1.0961
N2	1.4870		1.2566	2.4133	2.0683	2.1499	2.1499
N3	2.3492	1.2566		1.1640	3.2037	2.7050	2.7050
N4	3.4383	2.4133	1.1640		4.3517	3.6431	3.6431
H5	1.0882	2.0683	3.2037	4.3517		1.7787	1.7787
H6	1.0961	2.1499	2.7050	3.6431	1.7787		1.7878
H7	1.0961	2.1499	2.7050	3.6431	1.7787	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	117.550	N2	C1	H5	105.826
N2	C1	H6	111.774	N2	C1	H7	111.774
N2	N3	N4	171.059	H5	C1	H6	109.038
H5	C1	H7	109.038	H6	C1	H7	109.279

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.553
2	N	-0.158
3	N	0.096
4	N	-0.087
5	H	0.249
6	H	0.226
7	H	0.226

	x	y	z	Total
	-1.170	-2.616	0.000	2.866
CHELPG
AIM
ESP

	x	y	z
x	3.589	-1.604	0.000
y	-1.604	7.668	0.000
z	0.000	0.000	2.633

<r²>	77.314
(<r²>)^1/2	8.793

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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