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	hartrees
Energy at 0K	-258.358959
Energy at 298.15K	-258.364565
HF Energy	-258.358959
Nuclear repulsion energy	166.871945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3514	75.69
2	A'	3273	3169	0.67
3	A'	1498	1451	15.48
4	A'	1449	1403	8.55
5	A'	1275	1235	10.30
6	A'	1255	1215	4.30
7	A'	1142	1106	17.01
8	A'	1051	1017	27.32
9	A'	1027	995	13.53
10	A'	1000	968	1.12
11	A'	955	924	4.61
12	A"	862	835	19.71
13	A"	738	715	8.86
14	A"	691	669	7.56
15	A"	587	568	73.88

Atom	x (Å)	y (Å)
C1	1.066	0.235
N2	0.000	1.053
N3	-1.120	0.301
N4	-0.722	-0.925
N5	0.639	-1.006
H6	2.091	0.563
H7	-0.060	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3434	2.1867	2.1314	1.3128	1.0766	2.1436
N2	1.3434		1.3491	2.1056	2.1561	2.1480	1.0081
N3	2.1867	1.3491		1.2884	2.1912	3.2219	2.0533
N4	2.1314	2.1056	1.2884		1.3635	3.1827	3.0568
N5	1.3128	2.1561	2.1912	1.3635		2.1382	3.1443
H6	1.0766	2.1480	3.2219	3.1827	2.1382		2.6207
H7	2.1436	1.0081	2.0533	3.0568	3.1443	2.6207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.608	C1	N2	H7	130.913
C1	N5	N4	105.554	N2	C1	N5	108.521
N2	C1	H6	124.780	N2	N3	N4	105.915
N3	N2	H7	120.479	N3	N4	N5	111.402
N5	C1	H6	126.699

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

using model chemistry: TPSSh/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	0.018
2	N	0.001
3	N	-0.083
4	N	-0.075
5	N	-0.161
6	H	0.123
7	H	0.178

	x	y	z	Total
	2.416	4.661	0.000	5.250
CHELPG
AIM
ESP

	x	y	z
x	6.216	0.126	0.000
y	0.126	6.122	0.000
z	0.000	0.000	3.088

<r²>	70.152
(<r²>)^1/2	8.376

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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