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	hartrees
Energy at 0K	-258.026899
Energy at 298.15K	-258.032569
HF Energy	-258.026899
Nuclear repulsion energy	167.801211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3556	81.60
2	A'	3308	3171	0.64
3	A'	1547	1483	18.10
4	A'	1496	1434	8.92
5	A'	1340	1284	17.79
6	A'	1295	1241	1.20
7	A'	1165	1117	12.03
8	A'	1105	1060	30.11
9	A'	1092	1046	19.85
10	A'	1032	989	1.25
11	A'	995	954	4.33
12	A"	861	825	19.71
13	A"	755	724	10.28
14	A"	709	680	15.58
15	A"	621	596	87.19

Atom	x (Å)	y (Å)
C1	1.062	0.228
N2	0.000	1.050
N3	-1.109	0.301
N4	-0.721	-0.913
N5	0.630	-1.004
H6	2.092	0.550
H7	-0.061	2.054

	C1	N2	N3	N4	N5	H6	H7
C1		1.3429	2.1721	2.1170	1.3057	1.0790	2.1439
N2	1.3429		1.3382	2.0911	2.1482	2.1508	1.0062
N3	2.1721	1.3382		1.2741	2.1737	3.2105	2.0426
N4	2.1170	2.0911	1.2741		1.3539	3.1707	3.0397
N5	1.3057	2.1482	2.1737	1.3539		2.1338	3.1353
H6	1.0790	2.1508	3.2105	3.1707	2.1338		2.6265
H7	2.1439	1.0062	2.0426	3.0397	3.1353	2.6265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.225	C1	N2	H7	131.218
C1	N5	N4	105.480	N2	C1	N5	108.397
N2	C1	H6	124.909	N2	N3	N4	106.326
N3	N2	H7	120.557	N3	N4	N5	111.572
N5	C1	H6	126.695

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

using model chemistry: PBE1PBE/6-311G*

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	0.140
2	N	-0.444
3	N	-0.013
4	N	-0.088
5	N	-0.247
6	H	0.266
7	H	0.386

	x	y	z	Total
	2.517	4.835	0.000	5.451
CHELPG
AIM
ESP

	x	y	z
x	5.677	0.139	0.000
y	0.139	5.586	0.000
z	0.000	0.000	2.586

<r²>	69.619
(<r²>)^1/2	8.344

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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