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	hartrees
Energy at 0K	-258.213435
Energy at 298.15K	-258.219097
HF Energy	-258.213435
Nuclear repulsion energy	167.444826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3523	101.61
2	A'	3319	3180	2.19
3	A'	1535	1471	14.27
4	A'	1488	1426	8.11
5	A'	1344	1288	16.38
6	A'	1286	1232	1.35
7	A'	1158	1110	11.59
8	A'	1106	1060	18.54
9	A'	1090	1045	32.23
10	A'	1027	984	2.08
11	A'	992	950	3.33
12	A"	866	830	17.29
13	A"	755	723	8.75
14	A"	702	673	7.34
15	A"	602	577	77.46

Atom	x (Å)	y (Å)
C1	1.064	0.231
N2	0.000	1.050
N3	-1.112	0.305
N4	-0.721	-0.919
N5	0.629	-1.007
H6	2.098	0.557
H7	-0.056	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3429	2.1775	2.1225	1.3123	1.0845	2.1448
N2	1.3429		1.3388	2.0962	2.1513	2.1556	1.0115
N3	2.1775	1.3388		1.2843	2.1801	3.2205	2.0487
N4	2.1225	2.0962	1.2843		1.3523	3.1815	3.0517
N5	1.3123	2.1513	2.1801	1.3523		2.1460	3.1427
H6	1.0845	2.1556	3.2205	3.1815	2.1460		2.6269
H7	2.1448	1.0115	2.0487	3.0517	3.1427	2.6269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.578	C1	N2	H7	130.756
C1	N5	N4	105.599	N2	C1	N5	108.229
N2	C1	H6	124.914	N2	N3	N4	106.070
N3	N2	H7	120.666	N3	N4	N5	111.525
N5	C1	H6	126.856

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

using model chemistry: mPW1PW91/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	0.216
2	N	-0.061
3	N	-0.072
4	N	-0.089
5	N	-0.201
6	H	0.073
7	H	0.134

	x	y	z	Total
	2.432	4.686	0.000	5.280
CHELPG
AIM
ESP

	x	y	z
x	5.552	0.158	0.000
y	0.158	5.418	0.000
z	0.000	0.000	2.388

<r²>	69.634
(<r²>)^1/2	8.345

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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