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	hartrees
Energy at 0K	-256.524454
Energy at 298.15K	-256.530001
HF Energy	-256.524454
Nuclear repulsion energy	162.812666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3500	115.68
2	A'	3348	3225	3.36
3	A'	1455	1401	42.15
4	A'	1386	1335	4.89
5	A'	1231	1186	6.08
6	A'	1163	1120	13.58
7	A'	1103	1062	3.59
8	A'	1025	988	9.06
9	A'	998	961	8.92
10	A'	896	863	15.48
11	A'	814	784	9.27
12	A"	930	896	16.08
13	A"	700	675	64.09
14	A"	695	670	47.95
15	A"	657	633	56.11

Atom	x (Å)	y (Å)
C1	1.076	0.258
N2	0.000	1.079
N3	-1.162	0.291
N4	-0.739	-0.963
N5	0.690	-1.010
H6	2.096	0.594
H7	-0.069	2.087

	C1	N2	N3	N4	N5	H6	H7
C1		1.3533	2.2385	2.1870	1.3255	1.0740	2.1583
N2	1.3533		1.4043	2.1709	2.1998	2.1509	1.0110
N3	2.2385	1.4043		1.3230	2.2634	3.2722	2.1029
N4	2.1870	2.1709	1.3230		1.4295	3.2341	3.1225
N5	1.3255	2.1998	2.2634	1.4295		2.1335	3.1891
H6	1.0740	2.1509	3.2722	3.2341	2.1335		2.6297
H7	2.1583	1.0110	2.1029	3.1225	3.1891	2.6297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.526	C1	N2	H7	131.273
C1	N5	N4	105.030	N2	C1	N5	110.405
N2	C1	H6	124.387	N2	N3	N4	105.463
N3	N2	H7	120.201	N3	N4	N5	110.575
N5	C1	H6	125.208

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

using model chemistry: HSEh1PBE/3-21G

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	0.330
2	N	-0.560
3	N	-0.030
4	N	-0.080
5	N	-0.346
6	H	0.299
7	H	0.388

	x	y	z	Total
	2.518	4.976	0.000	5.577
CHELPG
AIM
ESP

	x	y	z
x	5.126	0.184	0.000
y	0.184	5.066	0.000
z	0.000	0.000	1.678

<r²>	72.937
(<r²>)^1/2	8.540

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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