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	hartrees
Energy at 0K	-258.070847
Energy at 298.15K	-258.076379
HF Energy	-258.070847
Nuclear repulsion energy	165.962548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3527	63.05
2	A'	3205	3183	0.84
3	A'	1445	1435	12.78
4	A'	1402	1393	7.18
5	A'	1232	1223	3.99
6	A'	1207	1199	8.79
7	A'	1111	1103	15.43
8	A'	1021	1014	26.04
9	A'	999	992	10.23
10	A'	970	963	3.10
11	A'	926	920	5.71
12	A"	822	816	20.73
13	A"	722	717	7.68
14	A"	674	669	5.37
15	A"	569	565	71.34

Atom	x (Å)	y (Å)
C1	1.071	0.237
N2	0.000	1.058
N3	-1.127	0.304
N4	-0.725	-0.930
N5	0.642	-1.012
H6	2.103	0.568
H7	-0.059	2.071

	C1	N2	N3	N4	N5	H6	H7
C1		1.3491	2.1982	2.1421	1.3208	1.0841	2.1542
N2	1.3491		1.3559	2.1168	2.1673	2.1597	1.0149
N3	2.1982	1.3559		1.2978	2.2042	3.2406	2.0649
N4	2.1421	2.1168	1.2978		1.3695	3.2006	3.0748
N5	1.3208	2.1673	2.2042	1.3695		2.1519	3.1620
H6	1.0841	2.1597	3.2406	3.2006	2.1519		2.6340
H7	2.1542	1.0149	2.0649	3.0748	3.1620	2.6340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.713	C1	N2	H7	130.829
C1	N5	N4	105.535	N2	C1	N5	108.533
N2	C1	H6	124.785	N2	N3	N4	105.793
N3	N2	H7	120.459	N3	N4	N5	111.427
N5	C1	H6	126.682

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

using model chemistry: PBEPBE/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	-0.015
2	N	0.017
3	N	-0.080
4	N	-0.074
5	N	-0.139
6	H	0.125
7	H	0.165

	x	y	z	Total
	2.359	4.593	0.000	5.164
CHELPG
AIM
ESP

	x	y	z
x	6.389	0.141	0.000
y	0.141	6.297	0.000
z	0.000	0.000	3.135

<r²>	70.833
(<r²>)^1/2	8.416

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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