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	hartrees
Energy at 0K	-258.184814
Energy at 298.15K	-258.190493
HF Energy	-258.184814
Nuclear repulsion energy	167.479753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3655	127.28
2	A'	3318	3318	3.41
3	A'	1556	1556	15.36
4	A'	1500	1500	8.85
5	A'	1370	1370	18.92
6	A'	1299	1299	1.15
7	A'	1162	1162	9.70
8	A'	1111	1111	22.50
9	A'	1101	1101	31.14
10	A'	1032	1032	2.66
11	A'	997	997	3.04
12	A"	883	883	17.23
13	A"	760	760	8.27
14	A"	705	705	6.20
15	A"	606	606	83.32

Atom	x (Å)	y (Å)
C1	1.065	0.227
N2	0.000	1.053
N3	-1.109	0.302
N4	-0.724	-0.915
N5	0.629	-1.008
H6	2.101	0.551
H7	-0.059	2.064

	C1	N2	N3	N4	N5	H6	H7
C1		1.3475	2.1749	2.1221	1.3102	1.0860	2.1537
N2	1.3475		1.3395	2.0968	2.1551	2.1606	1.0130
N3	2.1749	1.3395		1.2761	2.1762	3.2199	2.0513
N4	2.1221	2.0968	1.2761		1.3557	3.1827	3.0523
N5	1.3102	2.1551	2.1762	1.3557		2.1447	3.1487
H6	1.0860	2.1606	3.2199	3.1827	2.1447		2.6381
H7	2.1537	1.0130	2.0513	3.0523	3.1487	2.6381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.084	C1	N2	H7	131.161
C1	N5	N4	105.485	N2	C1	N5	108.361
N2	C1	H6	124.866	N2	N3	N4	106.553
N3	N2	H7	120.756	N3	N4	N5	111.518
N5	C1	H6	126.774

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

using model chemistry: M06-2X/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	0.199
2	N	-0.071
3	N	-0.063
4	N	-0.087
5	N	-0.189
6	H	0.070
7	H	0.142

	x	y	z	Total
	2.428	4.712	0.000	5.301
CHELPG
AIM
ESP

	x	y	z
x	5.463	0.150	0.000
y	0.150	5.342	0.000
z	0.000	0.000	2.361

<r²>	69.697
(<r²>)^1/2	8.348

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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