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	hartrees
Energy at 0K	-258.272111
Energy at 298.15K	-258.277713
HF Energy	-258.272111
Nuclear repulsion energy	166.413601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3519	88.49
2	A'	3283	3184	1.54
3	A'	1504	1459	14.08
4	A'	1454	1411	8.01
5	A'	1301	1262	14.92
6	A'	1257	1219	2.27
7	A'	1138	1104	16.52
8	A'	1062	1030	26.49
9	A'	1044	1013	19.48
10	A'	1009	979	0.49
11	A'	968	939	3.85
12	A"	853	828	16.46
13	A"	740	718	8.03
14	A"	690	670	6.39
15	A"	576	558	75.20

Atom	x (Å)	y (Å)
C1	1.069	0.233
N2	0.000	1.057
N3	-1.121	0.303
N4	-0.725	-0.925
N5	0.637	-1.011
H6	2.105	0.562
H7	-0.057	2.069

	C1	N2	N3	N4	N5	H6	H7
C1		1.3497	2.1918	2.1359	1.3169	1.0863	2.1541
N2	1.3497		1.3511	2.1106	2.1635	2.1620	1.0141
N3	2.1918	1.3511		1.2909	2.1952	3.2365	2.0619
N4	2.1359	2.1106	1.2909		1.3649	3.1969	3.0682
N5	1.3169	2.1635	2.1952	1.3649		2.1511	3.1573
H6	1.0863	2.1620	3.2365	3.1969	2.1511		2.6355
H7	2.1541	1.0141	2.0619	3.0682	3.1573	2.6355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.494	C1	N2	H7	130.844
C1	N5	N4	105.570	N2	C1	N5	108.447
N2	C1	H6	124.774	N2	N3	N4	106.022
N3	N2	H7	120.662	N3	N4	N5	111.468
N5	C1	H6	126.779

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

using model chemistry: B3LYPultrafine/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	0.195
2	N	-0.029
3	N	-0.071
4	N	-0.088
5	N	-0.174
6	H	0.047
7	H	0.119

	x	y	z	Total
	2.370	4.616	0.000	5.189
CHELPG
AIM
ESP

	x	y	z
x	5.622	0.169	0.000
y	0.169	5.505	0.000
z	0.000	0.000	2.379

<r²>	70.334
(<r²>)^1/2	8.387

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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