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	hartrees
Energy at 0K	-258.213237
Energy at 298.15K	-258.218706
HF Energy	-258.213237
Nuclear repulsion energy	164.729970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3521	56.70
2	A'	3209	3192	0.38
3	A'	1433	1425	14.62
4	A'	1386	1379	7.81
5	A'	1212	1205	0.91
6	A'	1194	1187	12.60
7	A'	1107	1101	16.44
8	A'	1012	1006	22.77
9	A'	975	970	5.02
10	A'	948	943	8.31
11	A'	898	893	7.30
12	A"	820	816	15.50
13	A"	709	705	6.95
14	A"	666	662	5.75
15	A"	541	539	69.80

Atom	x (Å)	y (Å)
C1	1.076	0.242
N2	0.000	1.067
N3	-1.138	0.302
N4	-0.729	-0.940
N5	0.653	-1.016
H6	2.106	0.579
H7	-0.064	2.081

	C1	N2	N3	N4	N5	H6	H7
C1		1.3562	2.2154	2.1576	1.3268	1.0840	2.1640
N2	1.3562		1.3713	2.1348	2.1828	2.1621	1.0160
N3	2.2154	1.3713		1.3074	2.2244	3.2565	2.0777
N4	2.1576	2.1348	1.3074		1.3849	3.2167	3.0926
N5	1.3268	2.1828	2.2244	1.3849		2.1575	3.1787
H6	1.0840	2.1621	3.2565	3.2167	2.1575		2.6395
H7	2.1640	1.0160	2.0777	3.0926	3.1787	2.6395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.636	C1	N2	H7	131.100
C1	N5	N4	105.423	N2	C1	N5	108.891
N2	C1	H6	124.391	N2	N3	N4	105.656
N3	N2	H7	120.264	N3	N4	N5	111.394
N5	C1	H6	126.717

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

using model chemistry: BLYP/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	0.094
2	N	-0.151
3	N	-0.084
4	N	-0.088
5	N	-0.196
6	H	0.152
7	H	0.274

	x	y	z	Total
	2.330	4.498	0.000	5.066
CHELPG
AIM
ESP

	x	y	z
x	6.010	0.159	0.000
y	0.159	5.931	0.000
z	0.000	0.000	2.736

<r²>	71.380
(<r²>)^1/2	8.449

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

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

States and conformations

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