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	hartrees
Energy at 0K	-293.684400
Energy at 298.15K	-293.691337
Nuclear repulsion energy	221.615370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3108	36.17
2	A	3516	3104	4.23
3	A	3488	3080	0.89
4	A	3324	2936	0.18
5	A	1632	1441	11.55
6	A	1620	1431	12.06
7	A	1567	1383	13.18
8	A	1530	1351	13.16
9	A	1470	1298	10.36
10	A	1335	1179	4.87
11	A	1247	1101	1.35
12	A	1179	1041	0.10
13	A	1175	1038	16.89
14	A	1097	969	8.60
15	A	1067	942	4.92
16	A	1010	892	24.24
17	A	929	820	2.51
18	A	842	743	8.48
19	A	685	605	4.29
20	A	654	578	1.30
21	A	589	520	3.82
22	A	318	281	0.72
23	A	196	173	0.25
24	A	73	65	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	1.104	-0.000
N2	-0.598	0.024	-0.000
N3	0.175	-1.177	-0.000
N4	1.475	-0.760	0.000
N5	1.563	0.683	0.000
H6	-0.071	2.145	-0.000
C7	-2.087	-0.011	0.000
H8	-2.477	0.489	-0.903
H9	-2.385	-1.071	-0.000
H10	-2.477	0.489	0.903

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3872	2.2829	2.2182	1.3579	1.0959	2.6092	2.9577	3.4340	2.9579
N2	1.3872		1.4284	2.2162	2.2592	2.1859	1.4890	2.1355	2.0958	2.1355
N3	2.2829	1.4284		1.3646	2.3199	3.3310	2.5451	3.2596	2.5631	3.2595
N4	2.2182	2.2162	1.3646		1.4449	3.2902	3.6395	4.2413	3.8727	4.2413
N5	1.3579	2.2592	2.3199	1.4449		2.1924	3.7150	4.1436	4.3200	4.1436
H6	1.0959	2.1859	3.3310	3.2902	2.1924		2.9520	3.0572	3.9625	3.0574
C7	2.6092	1.4890	2.5451	3.6395	3.7150	2.9520		1.1036	1.1012	1.1036
H8	2.9577	2.1355	3.2596	4.2413	4.1436	3.0572	1.1036		1.8050	1.8067
H9	3.4340	2.0958	2.5631	3.8727	4.3200	3.9625	1.1012	1.8050		1.8050
H10	2.9579	2.1355	3.2595	4.2413	4.1436	3.0574	1.1036	1.8067	1.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.343	C1	N2	C7	130.198
C1	N5	N4	104.595	N2	C1	N5	110.772
N2	C1	H6	122.929	N2	N3	N4	105.001
N2	C7	H8	110.020	N2	C7	H9	107.070
N2	C7	H10	110.021	N3	N2	C7	121.459
N3	N4	N5	111.289	N5	C1	H6	126.300
H8	C7	H9	109.906	H8	C7	H10	109.878
H9	C7	H10	109.905

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

using model chemistry: B1B95/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	0.061
2	N	-0.127
3	N	-0.054
4	N	-0.072
5	N	-0.158
6	H	0.125
7	C	-0.137
8	H	0.115
9	H	0.131
10	H	0.115

	x	y	z	Total
	-4.959	2.074	0.000	5.375
CHELPG
AIM
ESP

	x	y	z
x	5.292	-0.177	0.000
y	-0.177	4.325	0.000
z	0.000	0.000	1.706

<r²>	132.339
(<r²>)^1/2	11.504

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

using model chemistry: B1B95/STO-3G

States and conformations

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