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	hartrees
Energy at 0K	-257.997472
Energy at 298.15K	-258.003125
HF Energy	-257.997472
Nuclear repulsion energy	167.486648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3537	97.53
2	A'	3324	3172	1.60
3	A'	1541	1470	17.13
4	A'	1494	1426	8.89
5	A'	1343	1281	17.91
6	A'	1295	1236	1.45
7	A'	1167	1113	11.35
8	A'	1112	1061	20.81
9	A'	1095	1045	29.23
10	A'	1028	981	1.73
11	A'	994	949	3.25
12	A"	863	823	17.67
13	A"	752	718	9.00
14	A"	702	670	10.75
15	A"	607	580	89.07

Atom	x (Å)	y (Å)
C1	1.064	0.233
N2	0.000	1.049
N3	-1.114	0.303
N4	-0.719	-0.920
N5	0.630	-1.005
H6	2.093	0.558
H7	-0.059	2.055

	C1	N2	N3	N4	N5	H6	H7
C1		1.3412	2.1793	2.1241	1.3118	1.0790	2.1407
N2	1.3412		1.3404	2.0964	2.1483	2.1503	1.0078
N3	2.1793	1.3404		1.2853	2.1798	3.2173	2.0449
N4	2.1241	2.0964	1.2853		1.3521	3.1773	3.0476
N5	1.3118	2.1483	2.1798	1.3521		2.1407	3.1365
H6	1.0790	2.1503	3.2173	3.1773	2.1407		2.6222
H7	2.1407	1.0078	2.0449	3.0476	3.1365	2.6222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.716	C1	N2	H7	130.838
C1	N5	N4	105.749	N2	C1	N5	108.137
N2	C1	H6	125.017	N2	N3	N4	105.939
N3	N2	H7	120.446	N3	N4	N5	111.459
N5	C1	H6	126.846

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

using model chemistry: HSEh1PBE/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	0.304
2	N	-0.369
3	N	-0.047
4	N	-0.082
5	N	-0.317
6	H	0.189
7	H	0.322

	x	y	z	Total
	2.513	4.781	0.000	5.401
CHELPG
AIM
ESP

	x	y	z
x	5.543	0.145	0.000
y	0.145	5.459	0.000
z	0.000	0.000	2.332

<r²>	69.656
(<r²>)^1/2	8.346

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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