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	hartrees
Energy at 0K	-258.267668
Energy at 298.15K	-258.273281
HF Energy	-258.267668
Nuclear repulsion energy	166.829890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3534	86.79
2	A'	3290	3175	0.99
3	A'	1509	1456	17.19
4	A'	1457	1406	8.61
5	A'	1299	1253	13.15
6	A'	1268	1223	2.98
7	A'	1151	1111	15.62
8	A'	1071	1033	28.78
9	A'	1050	1013	15.42
10	A'	1014	979	0.46
11	A'	974	940	4.32
12	A"	866	836	13.15
13	A"	743	717	7.60
14	A"	693	669	6.27
15	A"	583	562	77.59

Atom	x (Å)	y (Å)
C1	1.066	0.236
N2	0.000	1.054
N3	-1.120	0.301
N4	-0.722	-0.926
N5	0.638	-1.006
H6	2.092	0.565
H7	-0.063	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3438	2.1867	2.1326	1.3134	1.0774	2.1447
N2	1.3438		1.3495	2.1076	2.1565	2.1482	1.0075
N3	2.1867	1.3495		1.2894	2.1903	3.2224	2.0521
N4	2.1326	2.1076	1.2894		1.3629	3.1849	3.0575
N5	1.3134	2.1565	2.1903	1.3629		2.1405	3.1446
H6	1.0774	2.1482	3.2224	3.1849	2.1405		2.6219
H7	2.1447	1.0075	2.0521	3.0575	3.1446	2.6219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.562	C1	N2	H7	131.068
C1	N5	N4	105.643	N2	C1	N5	108.497
N2	C1	H6	124.687	N2	N3	N4	105.983
N3	N2	H7	120.370	N3	N4	N5	111.314
N5	C1	H6	126.816

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.085
2	N	-0.184
3	N	-0.078
4	N	-0.087
5	N	-0.206
6	H	0.172
7	H	0.297

	x	y	z	Total
	2.420	4.616	0.000	5.211
CHELPG
AIM
ESP

	x	y	z
x	5.764	0.145	0.000
y	0.145	5.665	0.000
z	0.000	0.000	2.709

<r²>	69.991
(<r²>)^1/2	8.366

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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