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	hartrees
Energy at 0K	-53.083589
Energy at 298.15K	-53.090965
Nuclear repulsion energy	118.769797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	3199	0.43
2	A	3219	3082	5.08
3	A	3190	3055	26.01
4	A	3095	2964	33.16
5	A	1508	1444	23.13
6	A	1505	1441	30.14
7	A	1505	1441	20.65
8	A	1449	1388	6.90
9	A	1407	1347	1.46
10	A	1275	1221	4.04
11	A	1220	1168	4.05
12	A	1174	1124	26.72
13	A	1161	1112	0.07
14	A	1080	1034	13.91
15	A	1036	992	2.76
16	A	991	949	22.25
17	A	938	898	9.14
18	A	861	825	24.43
19	A	699	670	1.45
20	A	685	656	4.81
21	A	655	627	11.73
22	A	339	324	2.17
23	A	241	230	0.17
24	A	51	49	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.271	1.097	0.000
N2	0.589	0.031	-0.000
N3	-0.169	-1.139	-0.000
N4	-1.447	-0.752	0.000
N5	-1.542	0.646	0.000
H6	0.028	2.138	-0.000
C7	2.054	-0.017	0.000
H8	2.455	0.474	0.898
H9	2.348	-1.073	-0.000
H10	2.455	0.475	-0.898

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3696	2.2383	2.1911	1.3487	1.0829	2.5780	2.9373	3.4013	2.9371
N2	1.3696		1.3943	2.1811	2.2180	2.1798	1.4656	2.1180	2.0768	2.1180
N3	2.2383	1.3943		1.3345	2.2516	3.2825	2.4902	3.2088	2.5182	3.2091
N4	2.1911	2.1811	1.3345		1.4011	3.2444	3.5767	4.1874	3.8082	4.1876
N5	1.3487	2.2180	2.2516	1.4011		2.1661	3.6564	4.1006	4.2529	4.1006
H6	1.0829	2.1798	3.2825	3.2444	2.1661		2.9571	3.0764	3.9609	3.0760
C7	2.5780	1.4656	2.4902	3.5767	3.6564	2.9571		1.0995	1.0963	1.0995
H8	2.9373	2.1180	3.2088	4.1874	4.1006	3.0764	1.0995		1.7922	1.7959
H9	3.4013	2.0768	2.5182	3.8082	4.2529	3.9609	1.0963	1.7922		1.7922
H10	2.9371	2.1180	3.2091	4.1876	4.1006	3.0760	1.0995	1.7959	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.152	C1	N2	C7	130.781
C1	N5	N4	105.637	N2	C1	N5	109.355
N2	C1	H6	125.045	N2	N3	N4	106.097
N2	C7	H8	110.508	N2	C7	H9	107.451
N2	C7	H10	110.507	N3	N2	C7	121.067
N3	N4	N5	110.759	N5	C1	H6	125.600
H8	C7	H9	109.412	H8	C7	H10	109.514
H9	C7	H10	109.414

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

using model chemistry: B1B95/CEP-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	-0.443
2	N	0.050
3	N	-0.005
4	N	-0.136
5	N	0.082
6	H	0.280
7	C	-0.476
8	H	0.203
9	H	0.243
10	H	0.203

	x	y	z	Total
	6.150	2.846	0.000	6.776
CHELPG
AIM
ESP

	x	y	z
x	8.026	0.143	0.000
y	0.143	6.967	0.000
z	0.000	0.000	3.724

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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