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	hartrees
Energy at 0K	-258.293520
Energy at 298.15K	-258.299111
HF Energy	-258.293520
Nuclear repulsion energy	166.211218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3505	78.50
2	A'	3289	3198	0.90
3	A'	1498	1456	13.53
4	A'	1453	1413	8.46
5	A'	1282	1247	13.31
6	A'	1251	1216	2.76
7	A'	1137	1106	16.27
8	A'	1054	1025	24.24
9	A'	1041	1013	20.12
10	A'	998	970	1.06
11	A'	957	930	3.21
12	A"	850	826	19.52
13	A"	735	714	9.17
14	A"	688	669	8.29
15	A"	579	563	71.52

Atom	x (Å)	y (Å)
C1	1.070	0.234
N2	0.000	1.057
N3	-1.124	0.305
N4	-0.725	-0.926
N5	0.639	-1.013
H6	2.104	0.565
H7	-0.057	2.071

	C1	N2	N3	N4	N5	H6	H7
C1		1.3499	2.1945	2.1369	1.3194	1.0857	2.1552
N2	1.3499		1.3519	2.1119	2.1666	2.1606	1.0156
N3	2.1945	1.3519		1.2947	2.2008	3.2377	2.0632
N4	2.1369	2.1119	1.2947		1.3660	3.1974	3.0712
N5	1.3194	2.1666	2.2008	1.3660		2.1532	3.1618
H6	1.0857	2.1606	3.2377	3.1974	2.1532		2.6339
H7	2.1552	1.0156	2.0632	3.0712	3.1618	2.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.623	C1	N2	H7	130.786
C1	N5	N4	105.433	N2	C1	N5	108.512
N2	C1	H6	124.671	N2	N3	N4	105.848
N3	N2	H7	120.592	N3	N4	N5	111.584
N5	C1	H6	126.817

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

using model chemistry: TPSSh/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	0.226
2	N	-0.057
3	N	-0.074
4	N	-0.090
5	N	-0.202
6	H	0.066
7	H	0.130

	x	y	z	Total
	2.392	4.631	0.000	5.212
CHELPG
AIM
ESP

	x	y	z
x	5.704	0.165	0.000
y	0.165	5.583	0.000
z	0.000	0.000	2.396

<r²>	70.409
(<r²>)^1/2	8.391

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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