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	hartrees
Energy at 0K	-258.034387
Energy at 298.15K	-258.039987
HF Energy	-257.769802
Nuclear repulsion energy	166.108956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3500	98.85
2	A'	3315	3175	1.93
3	A'	1498	1435	14.18
4	A'	1462	1400	9.94
5	A'	1272	1218	11.29
6	A'	1256	1203	3.22
7	A'	1142	1094	15.33
8	A'	1064	1019	28.11
9	A'	1054	1009	16.94
10	A'	1008	965	0.71
11	A'	964	924	3.63
12	A"	852	816	18.40
13	A"	739	708	9.08
14	A"	692	663	7.21
15	A"	575	551	75.46

Atom	x (Å)	y (Å)
C1	1.070	0.235
N2	0.000	1.058
N3	-1.123	0.306
N4	-0.725	-0.929
N5	0.639	-1.013
H6	2.104	0.565
H7	-0.057	2.070

	C1	N2	N3	N4	N5	H6	H7
C1		1.3504	2.1947	2.1392	1.3204	1.0853	2.1540
N2	1.3504		1.3517	2.1150	2.1679	2.1612	1.0135
N3	2.1947	1.3517		1.2977	2.2018	3.2378	2.0610
N4	2.1392	2.1150	1.2977		1.3667	3.1991	3.0723
N5	1.3204	2.1679	2.2018	1.3667		2.1533	3.1611
H6	1.0853	2.1612	3.2378	3.1991	2.1533		2.6337
H7	2.1540	1.0135	2.0610	3.0723	3.1611	2.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.629	C1	N2	H7	130.801
C1	N5	N4	105.504	N2	C1	N5	108.520
N2	C1	H6	124.714	N2	N3	N4	105.917
N3	N2	H7	120.570	N3	N4	N5	111.429
N5	C1	H6	126.766

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.196
2	N	-0.051
3	N	-0.067
4	N	-0.088
5	N	-0.181
6	H	0.060
7	H	0.131

	x	y	z	Total
	2.394	4.672	0.000	5.249
CHELPG
AIM
ESP

	x	y	z
x	5.615	0.175	0.000
y	0.175	5.479	0.000
z	0.000	0.000	2.372

<r²>	70.635
(<r²>)^1/2	8.404

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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