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	hartrees
Energy at 0K	-202.845098
Energy at 298.15K	-202.849665
HF Energy	-202.845098
Nuclear repulsion energy	106.760629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3065	7.04
2	A'	3068	2935	30.54
3	A'	2084	1994	319.57
4	A'	1558	1490	17.90
5	A'	1481	1417	11.79
6	A'	1241	1187	100.96
7	A'	1149	1099	11.28
8	A'	846	809	7.07
9	A'	657	629	12.60
10	A'	248	238	7.51
11	A"	3134	2998	25.15
12	A"	1562	1494	10.99
13	A"	1108	1060	0.35
14	A"	534	511	8.82
15	A"	118	113	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.110	-1.590	0.000
N2	0.684	-0.323	0.000
N3	0.000	0.727	0.000
N4	-0.467	1.779	0.000
H5	0.620	-2.395	0.000
H6	-0.736	-1.673	0.893
H7	-0.736	-1.673	-0.893

	C1	N2	N3	N4	H5	H6	H7
C1		1.4953	2.3198	3.3886	1.0869	1.0930	1.0930
N2	1.4953		1.2528	2.3969	2.0731	2.1522	2.1522
N3	2.3198	1.2528		1.1517	3.1830	2.6636	2.6636
N4	3.3886	2.3969	1.1517		4.3140	3.5756	3.5756
H5	1.0869	2.0731	3.1830	4.3140		1.7769	1.7769
H6	1.0930	2.1522	2.6636	3.5756	1.7769		1.7851
H7	1.0930	2.1522	2.6636	3.5756	1.7769	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.871	N2	C1	H5	105.717
N2	C1	H6	111.563	N2	C1	H7	111.563
N2	N3	N4	170.871	H5	C1	H6	109.199
H5	C1	H7	109.199	H6	C1	H7	109.494

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

using model chemistry: B1B95/3-21G

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	-0.463
2	N	-0.244
3	N	0.028
4	N	-0.039
5	H	0.253
6	H	0.233
7	H	0.233

	x	y	z	Total
	-1.021	-2.250	0.000	2.471
CHELPG
AIM
ESP

	x	y	z
x	3.066	-1.245	0.000
y	-1.245	6.888	0.000
z	0.000	0.000	2.280

<r²>	75.734
(<r²>)^1/2	8.703

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

using model chemistry: B1B95/3-21G

States and conformations

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