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	hartrees
Energy at 0K	-256.520236
Energy at 298.15K	-256.525579
HF Energy	-256.520236
Nuclear repulsion energy	160.309151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3453	67.67
2	A'	3246	3216	1.73
3	A'	1371	1359	35.02
4	A'	1314	1302	3.70
5	A'	1164	1153	7.47
6	A'	1108	1097	12.77
7	A'	1017	1008	0.54
8	A'	970	962	6.78
9	A'	934	926	7.68
10	A'	803	795	13.29
11	A'	731	725	9.19
12	A"	866	859	21.95
13	A"	659	653	11.06
14	A"	651	645	44.90
15	A"	596	591	91.99

Atom	x (Å)	y (Å)
C1	1.085	0.265
N2	0.000	1.094
N3	-1.186	0.293
N4	-0.747	-0.981
N5	0.712	-1.023
H6	2.111	0.613
H7	-0.068	2.114

	C1	N2	N3	N4	N5	H6	H7
C1		1.3655	2.2718	2.2159	1.3417	1.0832	2.1790
N2	1.3655		1.4315	2.2052	2.2339	2.1650	1.0224
N3	2.2718	1.4315		1.3474	2.3101	3.3129	2.1370
N4	2.2159	2.2052	1.3474		1.4597	3.2727	3.1685
N5	1.3417	2.2339	2.3101	1.4597		2.1532	3.2330
H6	1.0832	2.1650	3.3129	3.2727	2.1532		2.6458
H7	2.1790	1.0224	2.1370	3.1685	3.2330	2.6458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.611	C1	N2	H7	131.181
C1	N5	N4	104.481	N2	C1	N5	111.210
N2	C1	H6	123.889	N2	N3	N4	104.999
N3	N2	H7	120.207	N3	N4	N5	110.699
N5	C1	H6	124.901

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

using model chemistry: PBEPBE/3-21G

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	0.290
2	N	-0.501
3	N	-0.035
4	N	-0.078
5	N	-0.315
6	H	0.275
7	H	0.364

	x	y	z	Total
	2.355	4.793	0.000	5.341
CHELPG
AIM
ESP

	x	y	z
x	5.420	0.192	0.000
y	0.192	5.378	0.000
z	0.000	0.000	1.706

<r²>	74.593
(<r²>)^1/2	8.637

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

using model chemistry: PBEPBE/3-21G

States and conformations

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