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	hartrees
Energy at 0K	-258.082039
Energy at 298.15K	-258.087566
HF Energy	-258.082039
Nuclear repulsion energy	166.027629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3512	66.34
2	A'	3209	3170	1.02
3	A'	1447	1429	12.94
4	A'	1405	1388	7.46
5	A'	1235	1220	4.80
6	A'	1210	1195	8.47
7	A'	1111	1097	14.52
8	A'	1024	1011	26.50
9	A'	1003	991	10.92
10	A'	974	962	2.32
11	A'	930	919	5.58
12	A"	819	810	21.03
13	A"	722	713	7.65
14	A"	674	665	5.97
15	A"	572	565	70.54

Atom	x (Å)	y (Å)
C1	1.071	0.233
N2	0.000	1.058
N3	-1.118	0.301
N4	-0.727	-0.924
N5	0.636	-1.010
H6	2.105	0.559
H7	-0.061	2.070

	C1	N2	N3	N4	N5	H6	H7
C1		1.3520	2.1900	2.1382	1.3168	1.0842	2.1582
N2	1.3520		1.3507	2.1116	2.1639	2.1633	1.0140
N3	2.1900	1.3507		1.2855	2.1897	3.2334	2.0615
N4	2.1382	2.1116	1.2855		1.3661	3.1970	3.0677
N5	1.3168	2.1639	2.1897	1.3661		2.1492	3.1584
H6	1.0842	2.1633	3.2334	3.1970	2.1492		2.6412
H7	2.1582	1.0140	2.0615	3.0677	3.1584	2.6412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.252	C1	N2	H7	131.078
C1	N5	N4	105.673	N2	C1	N5	108.345
N2	C1	H6	124.874	N2	N3	N4	106.424
N3	N2	H7	120.670	N3	N4	N5	111.307
N5	C1	H6	126.781

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

using model chemistry: PBEPBE/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	-0.021
2	N	0.003
3	N	-0.098
4	N	-0.081
5	N	-0.140
6	H	0.133
7	H	0.204

	x	y	z	Total
	2.418	4.647	0.000	5.238
CHELPG
AIM
ESP

	x	y	z
x	6.621	0.127	0.000
y	0.127	6.532	0.000
z	0.000	0.000	3.486

<r²>	70.927
(<r²>)^1/2	8.422

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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