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	hartrees
Energy at 0K	-258.246677
Energy at 298.15K	-258.252345
HF Energy	-258.246677
Nuclear repulsion energy	167.799176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3545	80.13
2	A'	3313	3162	0.51
3	A'	1548	1477	18.45
4	A'	1495	1427	9.09
5	A'	1338	1277	18.11
6	A'	1295	1236	1.17
7	A'	1165	1112	13.30
8	A'	1102	1051	30.44
9	A'	1086	1037	18.81
10	A'	1032	985	0.88
11	A'	995	949	4.42
12	A"	864	824	19.33
13	A"	755	720	10.23
14	A"	708	676	15.23
15	A"	620	591	88.33

Atom	x (Å)	y (Å)
C1	1.062	0.228
N2	0.000	1.050
N3	-1.109	0.300
N4	-0.721	-0.914
N5	0.630	-1.003
H6	2.090	0.550
H7	-0.061	2.053

	C1	N2	N3	N4	N5	H6	H7
C1		1.3427	2.1724	2.1175	1.3052	1.0775	2.1428
N2	1.3427		1.3387	2.0915	2.1477	2.1493	1.0051
N3	2.1724	1.3387		1.2739	2.1734	3.2093	2.0423
N4	2.1175	2.0915	1.2739		1.3543	3.1697	3.0390
N5	1.3052	2.1477	2.1734	1.3543		2.1320	3.1336
H6	1.0775	2.1493	3.2093	3.1697	2.1320		2.6247
H7	2.1428	1.0051	2.0423	3.0390	3.1336	2.6247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.221	C1	N2	H7	131.213
C1	N5	N4	105.519	N2	C1	N5	108.392
N2	C1	H6	124.909	N2	N3	N4	106.333
N3	N2	H7	120.565	N3	N4	N5	111.535
N5	C1	H6	126.699

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

using model chemistry: mPW1PW91/6-311G*

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	0.144
2	N	-0.443
3	N	-0.014
4	N	-0.087
5	N	-0.249
6	H	0.263
7	H	0.385

	x	y	z	Total
	2.525	4.838	0.000	5.457
CHELPG
AIM
ESP

	x	y	z
x	5.673	0.137	0.000
y	0.137	5.585	0.000
z	0.000	0.000	2.587

<r²>	69.594
(<r²>)^1/2	8.342

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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