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	hartrees
Energy at 0K	-256.721673
Energy at 298.15K	-256.727220
HF Energy	-256.721673
Nuclear repulsion energy	162.795656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3477	118.22
2	A'	3354	3201	3.39
3	A'	1456	1390	42.48
4	A'	1387	1324	4.87
5	A'	1232	1176	6.17
6	A'	1164	1111	13.65
7	A'	1103	1053	3.66
8	A'	1025	979	9.05
9	A'	998	952	8.86
10	A'	897	857	15.52
11	A'	814	777	9.34
12	A"	932	890	16.28
13	A"	700	668	82.03
14	A"	695	663	32.65
15	A"	656	626	54.71

Atom	x (Å)	y (Å)
C1	1.085	0.249
N2	0.000	1.072
N3	-1.140	0.292
N4	-0.739	-0.950
N5	0.658	-1.006
H6	2.105	0.577
H7	-0.065	2.078

	C1	N2	N3	N4	N5	H6	H7
C1		1.3612	2.2252	2.1832	1.3260	1.0714	2.1600
N2	1.3612		1.3811	2.1531	2.1798	2.1621	1.0081
N3	2.2252	1.3811		1.3057	2.2182	3.2573	2.0841
N4	2.1832	2.1531	1.3057		1.3988	3.2282	3.1023
N5	1.3260	2.1798	2.2182	1.3988		2.1445	3.1678
H6	1.0714	2.1621	3.2573	3.2282	2.1445		2.6384
H7	2.1600	1.0081	2.0841	3.1023	3.1678	2.6384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.467	C1	N2	H7	130.884
C1	N5	N4	106.466	N2	C1	N5	108.417
N2	C1	H6	125.019	N2	N3	N4	106.486
N3	N2	H7	120.649	N3	N4	N5	110.164
N5	C1	H6	126.563

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

using model chemistry: mPW1PW91/3-21G

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	-0.563
3	N	-0.030
4	N	-0.080
5	N	-0.348
6	H	0.301
7	H	0.390

	x	y	z	Total
	2.530	4.983	0.000	5.588
CHELPG
AIM
ESP

	x	y	z
x	5.122	0.182	0.000
y	0.182	5.059	0.000
z	0.000	0.000	1.678

<r²>	72.929
(<r²>)^1/2	8.540

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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