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	hartrees
Energy at 0K	-258.107830
Energy at 298.15K	-258.113387
HF Energy	-257.828146
Nuclear repulsion energy	166.647563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3501	104.90
2	A'	3315	3163	2.43
3	A'	1501	1433	19.08
4	A'	1455	1389	10.10
5	A'	1265	1208	0.70
6	A'	1252	1195	16.15
7	A'	1150	1098	17.34
8	A'	1060	1012	27.98
9	A'	1025	979	16.33
10	A'	1008	962	0.12
11	A'	951	908	5.85
12	A"	831	793	28.67
13	A"	724	691	10.13
14	A"	687	656	13.53
15	A"	540	515	70.49

Atom	x (Å)	y (Å)
C1	1.066	0.237
N2	0.000	1.055
N3	-1.122	0.301
N4	-0.723	-0.928
N5	0.641	-1.005
H6	2.091	0.562
H7	-0.063	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3443	2.1893	2.1351	1.3128	1.0746	2.1449
N2	1.3443		1.3522	2.1108	2.1580	2.1482	1.0071
N3	2.1893	1.3522		1.2915	2.1942	3.2232	2.0541
N4	2.1351	2.1108	1.2915		1.3666	3.1837	3.0604
N5	1.3128	2.1580	2.1942	1.3666		2.1344	3.1455
H6	1.0746	2.1482	3.2232	3.1837	2.1344		2.6236
H7	2.1449	1.0071	2.0541	3.0604	3.1455	2.6236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.564	C1	N2	H7	131.075
C1	N5	N4	105.644	N2	C1	N5	108.616
N2	C1	H6	124.896	N2	N3	N4	105.940
N3	N2	H7	120.361	N3	N4	N5	111.237
N5	C1	H6	126.489

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

using model chemistry: B2PLYP/TZVP

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	-0.103
2	N	-0.098
3	N	-0.068
4	N	-0.079
5	N	-0.060
6	H	0.142
7	H	0.266

	x	y	z	Total
	2.565	4.904	0.000	5.535
CHELPG
AIM
ESP

	x	y	z
x	6.189	0.115	0.000
y	0.115	6.115	0.000
z	0.000	0.000	3.257

<r²>	70.738
(<r²>)^1/2	8.411

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

using model chemistry: B2PLYP/TZVP

States and conformations

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