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	hartrees
Energy at 0K	-258.065327
Energy at 298.15K	-258.070976
HF Energy	-258.065327
Nuclear repulsion energy	164.544799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3554	111.74
2	A'	3391	3210	5.41
3	A'	1509	1429	38.69
4	A'	1438	1362	4.17
5	A'	1266	1198	1.25
6	A'	1224	1159	12.56
7	A'	1164	1101	14.52
8	A'	1052	995	14.18
9	A'	1023	969	5.07
10	A'	976	924	17.23
11	A'	894	847	8.32
12	A"	897	849	14.54
13	A"	753	713	167.11
14	A"	727	688	0.51
15	A"	680	644	10.48

Atom	x (Å)	y (Å)
C1	1.079	0.251
N2	0.000	1.066
N3	-1.142	0.298
N4	-0.734	-0.946
N5	0.659	-1.010
H6	2.103	0.572
H7	-0.065	2.068

	C1	N2	N3	N4	N5	H6	H7
C1		1.3527	2.2217	2.1724	1.3286	1.0725	2.1474
N2	1.3527		1.3760	2.1413	2.1774	2.1597	1.0039
N3	2.2217	1.3760		1.3089	2.2252	3.2559	2.0715
N4	2.1724	2.1413	1.3089		1.3940	3.2170	3.0867
N5	1.3286	2.1774	2.2252	1.3940		2.1417	3.1612
H6	1.0725	2.1597	3.2559	3.2170	2.1417		2.6334
H7	2.1474	1.0039	2.0715	3.0867	3.1612	2.6334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	109.017	C1	N2	H7	130.774
C1	N5	N4	105.838	N2	C1	N5	108.601
N2	C1	H6	125.489	N2	N3	N4	105.761
N3	N2	H7	120.209	N3	N4	N5	110.784
N5	C1	H6	125.911

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

using model chemistry: mPW1PW91/6-31G

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	0.307
2	N	-0.588
3	N	0.021
4	N	-0.091
5	N	-0.304
6	H	0.256
7	H	0.398

	x	y	z	Total
	2.769	5.187	0.000	5.880
CHELPG
AIM
ESP

	x	y	z
x	5.535	0.152	0.000
y	0.152	5.460	0.000
z	0.000	0.000	2.064

<r²>	72.096
(<r²>)^1/2	8.491

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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