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	hartrees
Energy at 0K	-203.011565
Energy at 298.15K	-203.016110
HF Energy	-203.011565
Nuclear repulsion energy	108.034991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3065	2.70
2	A'	2942	2910	43.80
3	A'	2295	2270	369.78
4	A'	1428	1412	55.64
5	A'	1383	1368	4.51
6	A'	1350	1335	30.05
7	A'	1089	1077	11.61
8	A'	967	956	19.22
9	A'	655	648	9.69
10	A'	238	236	7.72
11	A"	3015	2982	17.66
12	A"	1393	1378	10.31
13	A"	1043	1031	0.17
14	A"	570	564	11.06
15	A"	94	93	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.068	-1.569	0.000
N2	0.649	-0.316	0.000
N3	0.000	0.720	0.000
N4	-0.486	1.763	0.000
H5	0.682	-2.380	0.000
H6	-0.708	-1.686	0.903
H7	-0.708	-1.686	-0.903

	C1	N2	N3	N4	H5	H6	H7
C1		1.4436	2.2895	3.3572	1.1052	1.1133	1.1133
N2	1.4436		1.2226	2.3683	2.0646	2.1301	2.1301
N3	2.2895	1.2226		1.1502	3.1743	2.6661	2.6661
N4	3.3572	2.3683	1.1502		4.3042	3.5722	3.5722
H5	1.1052	2.0646	3.1743	4.3042		1.7971	1.7971
H6	1.1133	2.1301	2.6661	3.5722	1.7971		1.8068
H7	1.1133	2.1301	2.6661	3.5722	1.7971	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.107	N2	C1	H5	107.458
N2	C1	H6	112.182	N2	C1	H7	112.182
N2	N3	N4	172.896	H5	C1	H6	108.198
H5	C1	H7	108.198	H6	C1	H7	108.473

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

using model chemistry: LSDA/cc-pVDZ

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	-0.103
2	N	-0.231
3	N	0.259
4	N	-0.196
5	H	0.097
6	H	0.087
7	H	0.087

	x	y	z	Total
	-0.507	-2.357	0.000	2.411
CHELPG
AIM
ESP

	x	y	z
x	3.626	-1.211	0.000
y	-1.211	7.505	0.000
z	0.000	0.000	2.918

<r²>	74.698
(<r²>)^1/2	8.643

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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