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	hartrees
Energy at 0K	-258.159520
Energy at 298.15K	-258.165148
HF Energy	-258.159520
Nuclear repulsion energy	167.065959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3534	92.65
2	A'	3312	3174	1.29
3	A'	1525	1462	17.15
4	A'	1480	1419	8.97
5	A'	1319	1265	16.41
6	A'	1281	1228	2.19
7	A'	1158	1110	13.01
8	A'	1094	1048	23.18
9	A'	1077	1032	24.92
10	A'	1018	976	1.22
11	A'	984	944	3.37
12	A"	855	820	18.18
13	A"	745	714	9.07
14	A"	696	667	10.76
15	A"	600	575	88.09

Atom	x (Å)	y (Å)
C1	1.066	0.234
N2	0.000	1.052
N3	-1.118	0.303
N4	-0.721	-0.923
N5	0.633	-1.007
H6	2.095	0.560
H7	-0.059	2.059

	C1	N2	N3	N4	N5	H6	H7
C1		1.3435	2.1849	2.1290	1.3142	1.0793	2.1437
N2	1.3435		1.3451	2.1023	2.1534	2.1523	1.0088
N3	2.1849	1.3451		1.2890	2.1865	3.2231	2.0499
N4	2.1290	2.1023	1.2890		1.3565	3.1826	3.0544
N5	1.3142	2.1534	2.1865	1.3565		2.1426	3.1425
H6	1.0793	2.1523	3.2231	3.1826	2.1426		2.6247
H7	2.1437	1.0088	2.0499	3.0544	3.1425	2.6247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.713	C1	N2	H7	130.844
C1	N5	N4	105.714	N2	C1	N5	108.240
N2	C1	H6	124.971	N2	N3	N4	105.879
N3	N2	H7	120.443	N3	N4	N5	111.453
N5	C1	H6	126.788

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

using model chemistry: B3PW91/6-31G**

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	0.305
2	N	-0.367
3	N	-0.049
4	N	-0.082
5	N	-0.317
6	H	0.188
7	H	0.321

	x	y	z	Total
	2.509	4.771	0.000	5.391
CHELPG
AIM
ESP

	x	y	z
x	5.580	0.148	0.000
y	0.148	5.492	0.000
z	0.000	0.000	2.336

<r²>	69.888
(<r²>)^1/2	8.360

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

using model chemistry: B3PW91/6-31G**

States and conformations

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