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	hartrees
Energy at 0K	-297.464622
Energy at 298.15K	-297.472026
Nuclear repulsion energy	231.631932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3161	0.61
2	A	3203	3058	2.03
3	A	3180	3036	5.55
4	A	3092	2952	18.82
5	A	1559	1489	32.30
6	A	1526	1457	13.53
7	A	1488	1421	10.88
8	A	1474	1407	1.14
9	A	1453	1387	4.10
10	A	1362	1300	6.05
11	A	1286	1228	4.50
12	A	1216	1161	16.08
13	A	1147	1095	6.09
14	A	1138	1086	29.82
15	A	1081	1032	7.35
16	A	1059	1011	1.45
17	A	998	953	7.51
18	A	853	815	12.41
19	A	738	705	0.87
20	A	706	674	8.34
21	A	669	639	7.20
22	A	351	335	1.54
23	A	227	217	0.02
24	A	22	21	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	1.068	-0.004
N2	-0.567	0.029	-0.014
N3	0.161	-1.098	-0.005
N4	1.396	-0.734	0.005
N5	1.512	0.611	0.007
H6	-0.021	2.102	-0.008
C7	-2.011	-0.014	0.009
H8	-2.401	0.942	-0.336
H9	-2.347	-0.806	-0.658
H10	-2.372	-0.214	1.019

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3412	2.1685	2.1188	1.3121	1.0780	2.5350	2.7060	3.2941	3.1187
N2	1.3412		1.3412	2.1064	2.1583	2.1441	1.4449	2.0741	2.0696	2.0933
N3	2.1685	1.3412		1.2878	2.1776	3.2050	2.4271	3.2914	2.6084	2.8712
N4	2.1188	2.1064	1.2878		1.3498	3.1709	3.4826	4.1649	3.8028	3.9366
N5	1.3121	2.1583	2.1776	1.3498		2.1385	3.5775	3.9415	4.1643	4.0964
H6	1.0780	2.1441	3.2050	3.1709	2.1385		2.9053	2.6680	3.7807	3.4562
C7	2.5350	1.4449	2.4271	3.4826	3.5775	2.9053		1.0888	1.0885	1.0909
H8	2.7060	2.0741	3.2914	4.1649	3.9415	2.6680	1.0888		1.7785	1.7808
H9	3.2941	2.0696	2.6084	3.8028	4.1643	3.7807	1.0885	1.7785		1.7786
H10	3.1187	2.0933	2.8712	3.9366	4.0964	3.4562	1.0909	1.7808	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.885	C1	N2	C7	130.942
C1	N5	N4	105.488	N2	C1	N5	108.865
N2	C1	H6	124.459	N2	N3	N4	106.480
N2	C7	H8	109.079	N2	C7	H9	108.737
N2	C7	H10	110.503	N3	N2	C7	121.141
N3	N4	N5	111.281	N5	C1	H6	126.675
H8	C7	H9	109.535	H8	C7	H10	109.572
H9	C7	H10	109.397

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

using model chemistry: B1B95/6-31G**

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	0.314
2	N	-0.310
3	N	-0.056
4	N	-0.087
5	N	-0.325
6	H	0.168
7	C	-0.215
8	H	0.154
9	H	0.181
10	H	0.174

	x	y	z	Total
	-5.351	2.460	-0.015	5.889
CHELPG
AIM
ESP

	x	y	z
x	7.894	-0.038	-0.030
y	-0.038	6.763	-0.009
z	-0.030	-0.009	3.758

<r²>	124.610
(<r²>)^1/2	11.163

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

using model chemistry: B1B95/6-31G**

States and conformations

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