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	hartrees
Energy at 0K	-258.356238
Energy at 298.15K	-258.361850
HF Energy	-258.356238
Nuclear repulsion energy	167.187205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3514	91.40
2	A'	3281	3158	1.31
3	A'	1509	1452	16.63
4	A'	1453	1399	8.82
5	A'	1295	1247	13.81
6	A'	1266	1218	2.95
7	A'	1145	1102	17.31
8	A'	1063	1024	26.77
9	A'	1032	993	15.76
10	A'	1014	976	0.05
11	A'	965	929	5.47
12	A"	869	837	17.34
13	A"	745	717	7.78
14	A"	693	667	5.72
15	A"	587	565	79.70

Atom	x (Å)	y (Å)
C1	1.066	0.232
N2	0.000	1.053
N3	-1.112	0.297
N4	-0.725	-0.920
N5	0.633	-1.002
H6	2.092	0.555
H7	-0.061	2.057

	C1	N2	N3	N4	N5	H6	H7
C1		1.3450	2.1785	2.1291	1.3080	1.0759	2.1446
N2	1.3450		1.3445	2.1015	2.1499	2.1503	1.0061
N3	2.1785	1.3445		1.2767	2.1749	3.2142	2.0500
N4	2.1291	2.1015	1.2767		1.3600	3.1796	3.0499
N5	1.3080	2.1499	2.1749	1.3600		2.1340	3.1367
H6	1.0759	2.1503	3.2142	3.1796	2.1340		2.6251
H7	2.1446	1.0061	2.0500	3.0499	3.1367	2.6251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.194	C1	N2	H7	131.077
C1	N5	N4	105.868	N2	C1	N5	108.263
N2	C1	H6	124.938	N2	N3	N4	106.563
N3	N2	H7	120.729	N3	N4	N5	111.111
N5	C1	H6	126.799

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

using model chemistry: B3LYP/Def2TZVPP

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	0.018
2	N	-0.019
3	N	-0.097
4	N	-0.079
5	N	-0.173
6	H	0.156
7	H	0.194

	x	y	z	Total
	2.493	4.740	0.000	5.355
CHELPG
AIM
ESP

	x	y	z
x	6.360	0.113	0.000
y	0.113	6.271	0.000
z	0.000	0.000	3.433

<r²>	70.228
(<r²>)^1/2	8.380

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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