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	hartrees
Energy at 0K	-203.027323
Energy at 298.15K	-203.031854
HF Energy	-203.027323
Nuclear repulsion energy	108.007898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3067	2.51
2	A'	2951	2917	40.78
3	A'	2269	2243	462.27
4	A'	1420	1404	60.67
5	A'	1380	1365	4.73
6	A'	1345	1330	30.11
7	A'	1089	1077	13.43
8	A'	959	948	17.20
9	A'	645	638	9.82
10	A'	236	233	7.26
11	A"	3024	2990	15.42
12	A"	1394	1378	11.09
13	A"	1045	1034	0.00
14	A"	549	542	4.90
15	A"	96	95	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.571	0.000
N2	0.649	-0.317	0.000
N3	0.000	0.720	0.000
N4	-0.484	1.764	0.000
H5	0.680	-2.379	0.000
H6	-0.706	-1.680	0.903
H7	-0.706	-1.680	-0.903

	C1	N2	N3	N4	H5	H6	H7
C1		1.4460	2.2928	3.3608	1.1022	1.1098	1.1098
N2	1.4460		1.2238	2.3696	2.0618	2.1236	2.1236
N3	2.2928	1.2238		1.1504	3.1727	2.6600	2.6600
N4	3.3608	2.3696	1.1504		4.3030	3.5672	3.5672
H5	1.1022	2.0618	3.1727	4.3030		1.7959	1.7959
H6	1.1098	2.1236	2.6600	3.5672	1.7959		1.8066
H7	1.1098	2.1236	2.6600	3.5672	1.7959	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.122	N2	C1	H5	107.244
N2	C1	H6	111.705	N2	C1	H7	111.705
N2	N3	N4	172.857	H5	C1	H6	108.562
H5	C1	H7	108.562	H6	C1	H7	108.959

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

using model chemistry: LSDA/aug-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	0.759
2	N	-0.249
3	N	0.552
4	N	-0.566
5	H	-0.258
6	H	-0.119
7	H	-0.119

	x	y	z	Total
	-0.495	-2.503	0.000	2.551
CHELPG
AIM
ESP

	x	y	z
x	4.893	-1.228	0.000
y	-1.228	8.758	0.000
z	0.000	0.000	4.192

<r²>	75.141
(<r²>)^1/2	8.668

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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