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	hartrees
Energy at 0K	-200.332616
Energy at 298.15K	-200.336872
HF Energy	-200.332616
Nuclear repulsion energy	103.071327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3095	3.84
2	A'	3261	2920	0.52
3	A'	2120	1899	29.31
4	A'	1601	1434	13.95
5	A'	1497	1341	8.22
6	A'	1239	1109	31.96
7	A'	1156	1035	7.86
8	A'	916	820	2.35
9	A'	596	534	4.95
10	A'	232	208	5.66
11	A"	3419	3062	0.02
12	A"	1600	1433	10.97
13	A"	1097	983	0.11
14	A"	427	382	3.70
15	A"	136	122	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.196	-1.611	0.000
N2	0.708	-0.394	0.000
N3	0.000	0.715	0.000
N4	-0.371	1.885	0.000
H5	0.481	-2.482	0.000
H6	-0.834	-1.647	0.904
H7	-0.834	-1.647	-0.904

	C1	N2	N3	N4	H5	H6	H7
C1		1.5158	2.3339	3.5005	1.1036	1.1071	1.1071
N2	1.5158		1.3158	2.5218	2.1005	2.1825	2.1825
N3	2.3339	1.3158		1.2278	3.2332	2.6625	2.6625
N4	3.5005	2.5218	1.2278		4.4499	3.6749	3.6749
H5	1.1036	2.1005	3.2332	4.4499		1.8015	1.8015
H6	1.1071	2.1825	2.6625	3.6749	1.8015		1.8082
H7	1.1071	2.1825	2.6625	3.6749	1.8015	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	110.830	N2	C1	H5	105.544
N2	C1	H6	111.687	N2	C1	H7	111.687
N2	N3	N4	165.023	H5	C1	H6	109.153
H5	C1	H7	109.153	H6	C1	H7	109.500

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

using model chemistry: LSDA/STO-3G

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	-0.210
2	N	-0.128
3	N	0.030
4	N	-0.053
5	H	0.126
6	H	0.118
7	H	0.118

	x	y	z	Total
	-0.880	-2.057	0.000	2.238
CHELPG
AIM
ESP

	x	y	z
x	1.757	-0.819	0.000
y	-0.819	5.177	0.000
z	0.000	0.000	1.238

<r²>	78.342
(<r²>)^1/2	8.851

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

using model chemistry: LSDA/STO-3G

States and conformations

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