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	hartrees
Energy at 0K	-297.586166
Energy at 298.15K	-297.593619
Nuclear repulsion energy	230.085962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3172	0.89
2	A	3162	3068	2.31
3	A	3138	3044	6.45
4	A	3056	2964	21.82
5	A	1527	1481	29.43
6	A	1493	1449	11.78
7	A	1453	1410	11.23
8	A	1443	1399	2.04
9	A	1429	1386	7.21
10	A	1332	1292	5.28
11	A	1251	1213	3.51
12	A	1192	1156	14.10
13	A	1134	1100	2.92
14	A	1120	1087	34.44
15	A	1054	1022	6.62
16	A	1030	999	6.93
17	A	981	952	8.61
18	A	850	825	12.60
19	A	733	711	1.05
20	A	694	673	7.80
21	A	661	641	5.89
22	A	352	341	1.49
23	A	221	215	0.04
24	A	62	60	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	1.074	-0.003
N2	-0.572	0.029	-0.014
N3	0.164	-1.104	-0.006
N4	1.405	-0.740	0.006
N5	1.521	0.616	0.007
H6	-0.020	2.117	-0.008
C7	-2.024	-0.014	0.009
H8	-2.418	0.951	-0.334
H9	-2.364	-0.810	-0.666
H10	-2.389	-0.220	1.026

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3505	2.1812	2.1319	1.3185	1.0865	2.5514	2.7253	3.3171	3.1430
N2	1.3505		1.3513	2.1210	2.1734	2.1593	1.4527	2.0885	2.0838	2.1085
N3	2.1812	1.3513		1.2933	2.1911	3.2262	2.4441	3.3166	2.6292	2.8918
N4	2.1319	2.1210	1.2933		1.3611	3.1923	3.5044	4.1941	3.8289	3.9625
N5	1.3185	2.1734	2.1911	1.3611		2.1507	3.6000	3.9678	4.1928	4.1259
H6	1.0865	2.1593	3.2262	3.1923	2.1507		2.9250	2.6862	3.8074	3.4846
C7	2.5514	1.4527	2.4441	3.5044	3.6000	2.9250		1.0978	1.0976	1.1004
H8	2.7253	2.0885	3.3166	4.1941	3.9678	2.6862	1.0978		1.7937	1.7952
H9	3.3171	2.0838	2.6292	3.8289	4.1928	3.8074	1.0976	1.7937		1.7918
H10	3.1430	2.1085	2.8918	3.9625	4.1259	3.4846	1.1004	1.7952	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.675	C1	N2	C7	131.028
C1	N5	N4	105.414	N2	C1	N5	109.035
N2	C1	H6	124.402	N2	N3	N4	106.628
N2	C7	H8	109.150	N2	C7	H9	108.787
N2	C7	H10	110.598	N3	N2	C7	121.265
N3	N4	N5	111.248	N5	C1	H6	126.563
H8	C7	H9	109.568	H8	C7	H10	109.507
H9	C7	H10	109.213

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

using model chemistry: B3LYP/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	0.197
2	N	-0.153
3	N	-0.082
4	N	-0.091
5	N	-0.180
6	H	0.039
7	C	0.095
8	H	0.046
9	H	0.066
10	H	0.064

	x	y	z	Total
	-5.199	2.357	-0.014	5.709
CHELPG
AIM
ESP

	x	y	z
x	8.065	-0.003	0.000
y	-0.003	6.887	-0.001
z	0.000	-0.001	3.841

<r²>	126.086
(<r²>)^1/2	11.229

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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