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	hartrees
Energy at 0K	-297.567464
Energy at 298.15K	-297.574822
Nuclear repulsion energy	230.214686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	3170	0.25
2	A	3182	3055	3.22
3	A	3159	3033	8.32
4	A	3083	2961	21.42
5	A	1544	1482	14.59
6	A	1529	1468	25.04
7	A	1509	1449	12.28
8	A	1471	1412	7.10
9	A	1457	1399	2.63
10	A	1333	1280	5.85
11	A	1263	1213	2.48
12	A	1204	1156	17.73
13	A	1160	1114	5.75
14	A	1125	1081	34.04
15	A	1065	1023	1.49
16	A	1033	992	9.20
17	A	981	942	8.64
18	A	845	812	11.37
19	A	731	702	1.01
20	A	694	666	8.27
21	A	661	635	6.66
22	A	352	338	1.48
23	A	220	212	0.03
24	A	24	23	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	2.5503	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		1.2943	2.1922	3.2205	2.4461	3.3126	2.6273	2.8879
N4	2.1322	2.1221	1.2943		1.3623	3.1860	3.5062	4.1898	3.8265	3.9592
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	3.4741
C7	2.5503	1.4537	2.4461	3.5062	3.5990	2.9197		1.0917	1.0911	1.0937
H8	2.7202	2.0829	3.3126	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	3.9592	4.1192	3.4741	1.0937	1.7858	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.728	C1	N2	C7	131.066
C1	N5	N4	105.449	N2	C1	N5	109.139
N2	C1	H6	124.365	N2	N3	N4	106.496
N2	C7	H8	109.006	N2	C7	H9	108.736
N2	C7	H10	110.459	N3	N2	C7	121.175
N3	N4	N5	111.187	N5	C1	H6	126.495
H8	C7	H9	109.607	H8	C7	H10	109.604
H9	C7	H10	109.411

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	0.250	0.206	0.150
2	N	-0.246	0.435	0.474
3	N	-0.069	-0.288	-0.292
4	N	-0.087	-0.064	-0.070
5	N	-0.308	-0.352	-0.337
6	H	0.191	0.061	0.091
7	C	-0.319	-0.544	-0.642
8	H	0.182	0.186	0.212
9	H	0.207	0.193	0.224
10	H	0.198	0.166	0.190

	x	y	z	Total
	-5.327	2.461	-0.017	5.868
CHELPG	5.102	2.307	-0.026	5.600
AIM
ESP	5.199	2.368	-0.040	5.713

	x	y	z
x	7.909	0.062	0.030
y	0.062	6.768	-0.010
z	0.030	-0.010	3.720

<r²>	126.016
(<r²>)^1/2	11.226

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

using model chemistry: B3LYP/6-31G*

States and conformations

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