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	hartrees
Energy at 0K	-258.157513
Energy at 298.15K	-258.163130
HF Energy	-257.839183
Nuclear repulsion energy	166.864979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3519	96.16
2	A'	3304	3170	1.56
3	A'	1498	1437	16.24
4	A'	1457	1398	9.68
5	A'	1264	1213	1.20
6	A'	1255	1204	12.21
7	A'	1147	1101	16.55
8	A'	1060	1017	28.59
9	A'	1038	996	13.76
10	A'	1009	968	0.26
11	A'	958	920	4.87
12	A"	872	836	18.50
13	A"	742	712	8.93
14	A"	694	666	6.17
15	A"	586	562	78.52

Atom	x (Å)	y (Å)
C1	1.065	0.236
N2	0.000	1.053
N3	-1.119	0.302
N4	-0.723	-0.926
N5	0.639	-1.006
H6	2.088	0.562
H7	-0.059	2.057

	C1	N2	N3	N4	N5	H6	H7
C1		1.3427	2.1855	2.1321	1.3126	1.0737	2.1404
N2	1.3427		1.3480	2.1075	2.1562	2.1449	1.0054
N3	2.1855	1.3480		1.2913	2.1920	3.2178	2.0499
N4	2.1321	2.1075	1.2913		1.3641	3.1803	3.0562
N5	1.3126	2.1562	2.1920	1.3641		2.1348	3.1416
H6	1.0737	2.1449	3.2178	3.1803	2.1348		2.6164
H7	2.1404	1.0054	2.0499	3.0562	3.1416	2.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.629	C1	N2	H7	130.900
C1	N5	N4	105.584	N2	C1	N5	108.587
N2	C1	H6	124.788	N2	N3	N4	105.957
N3	N2	H7	120.470	N3	N4	N5	111.242
N5	C1	H6	126.625

All results from a given calculation for CH₂N₄ (1H-Tetrazole)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.051
2	N	-0.016
3	N	-0.073
4	N	-0.075
5	N	-0.143
6	H	0.160
7	H	0.197

	x	y	z	Total
	2.445	4.718	0.000	5.314
CHELPG
AIM
ESP

	x	y	z
x	6.133	0.132	0.000
y	0.132	6.019	0.000
z	0.000	0.000	3.077

<r²>	70.326
(<r²>)^1/2	8.386

All results from a given calculation for CH2N4 (1H-Tetrazole)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₄ (1H-Tetrazole)