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	hartrees
Energy at 0K	-292.058130
Energy at 298.15K	-292.065469
Nuclear repulsion energy	226.491155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3075	43.81
2	A'	3760	3070	4.67
3	A'	3563	2909	0.81
4	A'	1788	1460	9.53
5	A'	1751	1429	46.28
6	A'	1701	1389	17.99
7	A'	1668	1362	19.69
8	A'	1558	1272	2.29
9	A'	1517	1239	8.47
10	A'	1345	1098	31.84
11	A'	1242	1014	13.38
12	A'	1206	984	1.90
13	A'	1141	932	41.50
14	A'	1081	882	1.71
15	A'	771	629	8.81
16	A'	363	296	0.98
17	A"	3736	3050	0.48
18	A"	1768	1444	8.80
19	A"	1305	1066	2.07
20	A"	1000	817	2.41
21	A"	741	605	1.82
22	A"	660	539	6.42
23	A"	207	169	0.26
24	A"	61	50	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.098	-0.240	0.000
N2	0.000	0.582	0.000
N3	-1.129	-0.225	0.000
N4	-0.695	-1.462	0.000
N5	0.711	-1.504	0.000
H6	2.118	0.125	0.000
C7	-0.091	2.056	0.000
H8	-1.148	2.319	0.000
H9	0.390	2.462	0.892
H10	0.390	2.462	-0.892

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3723	2.2272	2.1707	1.3215	1.0833	2.5858	3.4051	2.9324	2.9324
N2	1.3723		1.3880	2.1600	2.2037	2.1673	1.4762	2.0817	2.1165	2.1165
N3	2.2272	1.3880		1.3109	2.2399	3.2659	2.5062	2.5446	3.2128	3.2128
N4	2.1707	2.1600	1.3109		1.4067	3.2306	3.5699	3.8087	4.1681	4.1681
N5	1.3215	2.2037	2.2399	1.4067		2.1524	3.6486	4.2505	4.0772	4.0772
H6	1.0833	2.1673	3.2659	3.2306	2.1524		2.9343	3.9348	3.0409	3.0409
C7	2.5858	1.4762	2.5062	3.5699	3.6486	2.9343		1.0891	1.0913	1.0913
H8	3.4051	2.0817	2.5446	3.8087	4.2505	3.9348	1.0891		1.7828	1.7828
H9	2.9324	2.1165	3.2128	4.1681	4.0772	3.0409	1.0913	1.7828		1.7837
H10	2.9324	2.1165	3.2128	4.1681	4.0772	3.0409	1.0913	1.7828	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.578	C1	N2	C7	130.361
C1	N5	N4	105.388	N2	C1	N5	109.771
N2	C1	H6	123.487	N2	N3	N4	106.286
N2	C7	H8	107.522	N2	C7	H9	110.136
N2	C7	H10	110.136	N3	N2	C7	122.061
N3	N4	N5	110.976	N5	C1	H6	126.743
H8	C7	H9	109.703	H8	C7	H10	109.703
H9	C7	H10	109.613

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 1-methyl-)

using model chemistry: HF/STO-3G

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	0.120
2	N	-0.177
3	N	-0.042
4	N	-0.070
5	N	-0.182
6	H	0.115
7	C	-0.070
8	H	0.115
9	H	0.096
10	H	0.096

	x	y	z	Total
	2.052	5.077	0.000	5.476
CHELPG
AIM
ESP

	x	y	z
x	3.932	0.128	0.000
y	0.128	4.867	0.000
z	0.000	0.000	1.652

<r²>	128.509
(<r²>)^1/2	11.336

All results from a given calculation for C2H4N4 (1H-Tetrazole, 1-methyl-)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 1-methyl-)