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	hartrees
Energy at 0K	-257.979573
Energy at 298.15K	-257.985063
HF Energy	-257.979573
Nuclear repulsion energy	165.331213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3504	57.09
2	A'	3236	3190	0.59
3	A'	1456	1435	14.80
4	A'	1419	1399	7.79
5	A'	1237	1219	4.19
6	A'	1217	1200	10.95
7	A'	1119	1103	13.44
8	A'	1032	1017	26.73
9	A'	1016	1001	13.53
10	A'	974	960	1.62
11	A'	933	919	4.54
12	A"	799	788	22.87
13	A"	717	706	7.39
14	A"	672	663	8.64
15	A"	555	547	81.86

Atom	x (Å)	y (Å)
C1	1.075	0.238
N2	0.000	1.061
N3	-1.132	0.306
N4	-0.726	-0.934
N5	0.644	-1.016
H6	2.111	0.571
H7	-0.062	2.078

	C1	N2	N3	N4	N5	H6	H7
C1		1.3537	2.2081	2.1491	1.3264	1.0879	2.1630
N2	1.3537		1.3607	2.1234	2.1748	2.1669	1.0191
N3	2.2081	1.3607		1.3054	2.2145	3.2536	2.0698
N4	2.1491	2.1234	1.3054		1.3726	3.2114	3.0848
N5	1.3264	2.1748	2.2145	1.3726		2.1609	3.1740
H6	1.0879	2.1669	3.2536	3.2114	2.1609		2.6447
H7	2.1630	1.0191	2.0698	3.0848	3.1740	2.6447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.878	C1	N2	H7	130.936
C1	N5	N4	105.536	N2	C1	N5	108.476
N2	C1	H6	124.771	N2	N3	N4	105.568
N3	N2	H7	120.186	N3	N4	N5	111.541
N5	C1	H6	126.753

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

using model chemistry: PBEPBE/6-31G*

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	0.243
2	N	-0.400
3	N	-0.040
4	N	-0.083
5	N	-0.287
6	H	0.205
7	H	0.362

	x	y	z	Total
	2.406	4.646	0.000	5.232
CHELPG
AIM
ESP

	x	y	z
x	5.779	0.157	0.000
y	0.157	5.713	0.000
z	0.000	0.000	2.339

<r²>	71.025
(<r²>)^1/2	8.428

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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