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	hartrees
Energy at 0K	-258.312782
Energy at 298.15K	-258.318386
HF Energy	-258.312782
Nuclear repulsion energy	166.165439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3499	75.06
2	A'	3286	3179	0.80
3	A'	1495	1446	15.31
4	A'	1452	1405	8.74
5	A'	1275	1233	10.45
6	A'	1253	1212	2.85
7	A'	1137	1100	14.34
8	A'	1056	1021	27.12
9	A'	1044	1010	16.30
10	A'	998	965	0.60
11	A'	957	925	2.98
12	A"	850	822	21.18
13	A"	731	707	8.25
14	A"	687	664	10.23
15	A"	591	572	72.84

Atom	x (Å)	y (Å)
C1	1.071	0.237
N2	0.000	1.057
N3	-1.124	0.305
N4	-0.724	-0.929
N5	0.639	-1.012
H6	2.102	0.566
H7	-0.060	2.068

	C1	N2	N3	N4	N5	H6	H7
C1		1.3487	2.1959	2.1400	1.3209	1.0829	2.1519
N2	1.3487		1.3525	2.1138	2.1652	2.1589	1.0128
N3	2.1959	1.3525		1.2972	2.2008	3.2370	2.0595
N4	2.1400	2.1138	1.2972		1.3658	3.1973	3.0697
N5	1.3209	2.1652	2.2008	1.3658		2.1516	3.1580
H6	1.0829	2.1589	3.2370	3.1973	2.1516		2.6326
H7	2.1519	1.0128	2.0595	3.0697	3.1580	2.6326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.765	C1	N2	H7	130.832
C1	N5	N4	105.585	N2	C1	N5	108.396
N2	C1	H6	124.853	N2	N3	N4	105.811
N3	N2	H7	120.403	N3	N4	N5	111.442
N5	C1	H6	126.750

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

using model chemistry: TPSSh/aug-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	0.856
2	N	-0.015
3	N	-0.105
4	N	-0.262
5	N	-0.292
6	H	-0.150
7	H	-0.032

	x	y	z	Total
	2.505	4.712	0.000	5.336
CHELPG
AIM
ESP

	x	y	z
x	6.903	0.079	0.000
y	0.079	6.829	0.000
z	0.000	0.000	3.919

<r²>	70.871
(<r²>)^1/2	8.419

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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