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	hartrees
Energy at 0K	-258.189402
Energy at 298.15K	-258.195042
HF Energy	-258.189402
Nuclear repulsion energy	167.492699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3511	91.75
2	A'	3341	3169	1.15
3	A'	1545	1465	18.22
4	A'	1499	1421	8.99
5	A'	1341	1272	17.59
6	A'	1299	1232	1.54
7	A'	1171	1110	11.52
8	A'	1114	1056	22.78
9	A'	1097	1041	27.18
10	A'	1030	977	1.57
11	A'	996	945	3.38
12	A"	861	816	18.39
13	A"	752	713	8.93
14	A"	703	667	10.32
15	A"	599	568	93.68

Atom	x (Å)	y (Å)
C1	1.064	0.233
N2	0.000	1.049
N3	-1.114	0.303
N4	-0.719	-0.920
N5	0.631	-1.004
H6	2.092	0.558
H7	-0.062	2.055

	C1	N2	N3	N4	N5	H6	H7
C1		1.3407	2.1794	2.1239	1.3113	1.0781	2.1417
N2	1.3407		1.3406	2.0964	2.1478	2.1493	1.0082
N3	2.1794	1.3406		1.2856	2.1802	3.2165	2.0436
N4	2.1239	2.0964	1.2856		1.3524	3.1763	3.0471
N5	1.3113	2.1478	2.1802	1.3524		2.1392	3.1368
H6	1.0781	2.1493	3.2165	3.1763	2.1392		2.6236
H7	2.1417	1.0082	2.0436	3.0471	3.1368	2.6236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.739	C1	N2	H7	130.985
C1	N5	N4	105.746	N2	C1	N5	108.160
N2	C1	H6	125.030	N2	N3	N4	105.906
N3	N2	H7	120.277	N3	N4	N5	111.449
N5	C1	H6	126.810

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

using model chemistry: mPW1PW91/6-31G*

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	0.255
2	N	-0.446
3	N	-0.038
4	N	-0.081
5	N	-0.313
6	H	0.233
7	H	0.391

	x	y	z	Total
	2.523	4.792	0.000	5.416
CHELPG
AIM
ESP

	x	y	z
x	5.504	0.138	0.000
y	0.138	5.415	0.000
z	0.000	0.000	2.314

<r²>	69.628
(<r²>)^1/2	8.344

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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