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	hartrees
Energy at 0K	-297.567460
Energy at 298.15K	-297.574801
Nuclear repulsion energy	230.214702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	3162	0.24
2	A	3181	3048	3.25
3	A	3158	3026	7.97
4	A	3083	2953	21.04
5	A	1544	1479	14.08
6	A	1529	1465	24.46
7	A	1508	1445	12.23
8	A	1471	1409	7.39
9	A	1457	1396	2.69
10	A	1332	1277	5.84
11	A	1263	1210	2.50
12	A	1204	1153	17.60
13	A	1160	1111	5.76
14	A	1125	1078	34.03
15	A	1065	1020	1.54
16	A	1033	989	9.18
17	A	981	940	8.63
18	A	845	810	11.37
19	A	731	700	1.02
20	A	694	665	8.24
21	A	661	633	6.65
22	A	352	337	1.46
23	A	220	211	0.03
24	A	16	15	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	1.073	-0.003
N2	-0.571	0.030	-0.014
N3	0.165	-1.106	-0.005
N4	1.406	-0.739	0.005
N5	1.519	0.619	0.007
H6	-0.021	2.109	-0.008
C7	-2.024	-0.015	0.008
H8	-2.415	0.946	-0.332
H9	-2.361	-0.806	-0.664
H10	-2.385	-0.220	1.020

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3478	2.1818	2.1322	1.3169	1.0800	2.5502	2.7202	3.3093	3.1358
N2	1.3478		1.3538	2.1221	2.1713	2.1508	1.4537	2.0829	2.0791	2.1026
N3	2.1818	1.3538		1.2944	2.1922	3.2205	2.4461	3.3125	2.6273	2.8879
N4	2.1322	2.1221	1.2944		1.3623	3.1860	3.5062	4.1898	3.8265	3.9591
N5	1.3169	2.1713	2.1922	1.3623		2.1430	3.5990	3.9615	4.1865	4.1192
H6	1.0800	2.1508	3.2205	3.1860	2.1430		2.9197	2.6812	3.7950	3.4740
C7	2.5502	1.4537	2.4461	3.5062	3.5990	2.9197		1.0917	1.0911	1.0937
H8	2.7202	2.0829	3.3125	4.1898	3.9615	2.6812	1.0917		1.7837	1.7858
H9	3.3093	2.0791	2.6273	3.8265	4.1865	3.7950	1.0911	1.7837		1.7832
H10	3.1358	2.1026	2.8879	3.9591	4.1192	3.4740	1.0937	1.7858	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.728	C1	N2	C7	131.065
C1	N5	N4	105.449	N2	C1	N5	109.139
N2	C1	H6	124.364	N2	N3	N4	106.496
N2	C7	H8	109.005	N2	C7	H9	108.736
N2	C7	H10	110.458	N3	N2	C7	121.176
N3	N4	N5	111.187	N5	C1	H6	126.495
H8	C7	H9	109.607	H8	C7	H10	109.604
H9	C7	H10	109.412

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

using model chemistry: B3LYPultrafine/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	0.250
2	N	-0.246
3	N	-0.069
4	N	-0.087
5	N	-0.308
6	H	0.191
7	C	-0.319
8	H	0.182
9	H	0.207
10	H	0.198

	x	y	z	Total
	-5.327	2.461	-0.017	5.868
CHELPG
AIM
ESP

	x	y	z
x	7.917	-0.040	-0.031
y	-0.040	6.768	-0.009
z	-0.031	-0.009	3.718

<r²>	126.019
(<r²>)^1/2	11.226

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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