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	hartrees
Energy at 0K	-203.506838
Energy at 298.15K	-203.511458
HF Energy	-202.862104
Nuclear repulsion energy	107.658356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3018	11.06
2	A'	3065	2894	38.12
3	A'	2242	2117	470.51
4	A'	1543	1458	13.32
5	A'	1496	1412	13.40
6	A'	1334	1260	136.54
7	A'	1178	1112	12.02
8	A'	957	903	16.22
9	A'	670	633	7.02
10	A'	249	236	5.97
11	A"	3133	2959	29.23
12	A"	1544	1458	6.51
13	A"	1137	1074	0.51
14	A"	579	547	11.95
15	A"	112	106	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-1.558	0.000
N2	0.709	-0.304	0.000
N3	0.000	0.720	0.000
N4	-0.543	1.728	0.000
H5	0.660	-2.369	0.000
H6	-0.700	-1.644	0.895
H7	-0.700	-1.644	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.4766	2.2788	3.3194	1.0914	1.0975	1.0975
N2	1.4766		1.2453	2.3866	2.0659	2.1404	2.1404
N3	2.2788	1.2453		1.1450	3.1587	2.6223	2.6223
N4	3.3194	2.3866	1.1450		4.2698	3.4915	3.4915
H5	1.0914	2.0659	3.1587	4.2698		1.7820	1.7820
H6	1.0975	2.1404	2.6223	3.4915	1.7820		1.7902
H7	1.0975	2.1404	2.6223	3.4915	1.7820	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.416	N2	C1	H5	106.149
N2	C1	H6	111.656	N2	C1	H7	111.656
N2	N3	N4	173.617	H5	C1	H6	108.994
H5	C1	H7	108.994	H6	C1	H7	109.288

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

using model chemistry: CCSD/6-31G*

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

using model chemistry: CCSD/6-31G*

States and conformations

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