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	hartrees
Energy at 0K	-258.217024
Energy at 298.15K	-258.222682
HF Energy	-258.217024
Nuclear repulsion energy	167.388773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3534	95.28
2	A'	3289	3168	1.57
3	A'	1522	1465	16.51
4	A'	1470	1415	8.72
5	A'	1315	1267	16.55
6	A'	1275	1228	1.90
7	A'	1153	1110	14.91
8	A'	1084	1044	28.18
9	A'	1066	1026	19.11
10	A'	1021	983	0.63
11	A'	983	947	4.52
12	A"	869	837	17.86
13	A"	747	720	10.45
14	A"	701	675	14.41
15	A"	620	597	80.18

Atom	x (Å)	y (Å)
C1	1.065	0.233
N2	0.000	1.050
N3	-1.115	0.302
N4	-0.721	-0.920
N5	0.632	-1.004
H6	2.093	0.557
H7	-0.060	2.057

	C1	N2	N3	N4	N5	H6	H7
C1		1.3426	2.1805	2.1252	1.3100	1.0779	2.1431
N2	1.3426		1.3429	2.0984	2.1497	2.1502	1.0080
N3	2.1805	1.3429		1.2840	2.1812	3.2176	2.0474
N4	2.1252	2.0984	1.2840		1.3557	3.1775	3.0493
N5	1.3100	2.1497	2.1812	1.3557		2.1373	3.1382
H6	1.0779	2.1502	3.2176	3.1775	2.1373		2.6241
H7	2.1431	1.0080	2.0474	3.0493	3.1382	2.6241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.576	C1	N2	H7	130.968
C1	N5	N4	105.722	N2	C1	N5	108.269
N2	C1	H6	124.973	N2	N3	N4	106.015
N3	N2	H7	120.456	N3	N4	N5	111.418
N5	C1	H6	126.758

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

using model chemistry: B3PW91/6-311G**

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	0.240
2	N	-0.287
3	N	-0.032
4	N	-0.087
5	N	-0.249
6	H	0.154
7	H	0.262

	x	y	z	Total
	2.514	4.794	0.000	5.413
CHELPG
AIM
ESP

	x	y	z
x	5.755	0.144	0.000
y	0.144	5.665	0.000
z	0.000	0.000	2.631

<r²>	69.862
(<r²>)^1/2	8.358

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

using model chemistry: B3PW91/6-311G**

States and conformations

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