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	hartrees
Energy at 0K	-297.498218
Energy at 298.15K	-297.505676
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3170	1.02
2	A	3202	3068	3.16
3	A	3185	3051	3.74
4	A	3095	2965	19.30
5	A	1563	1498	34.03
6	A	1512	1448	12.93
7	A	1462	1400	3.44
8	A	1457	1396	10.81
9	A	1435	1375	3.06
10	A	1363	1306	5.60
11	A	1288	1234	5.31
12	A	1217	1166	14.22
13	A	1140	1092	1.81
14	A	1139	1091	29.08
15	A	1087	1041	7.85
16	A	1060	1015	0.90
17	A	1003	960	5.53
18	A	858	822	14.11
19	A	743	712	0.86
20	A	707	677	8.08
21	A	673	645	7.35
22	A	350	335	1.34
23	A	228	218	0.03
24	A	33	31	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	1.065	-0.001
N2	-0.566	0.026	-0.002
N3	0.162	-1.095	-0.001
N4	1.398	-0.731	0.001
N5	1.510	0.610	0.001
H6	-0.026	2.103	-0.001
C7	-2.010	-0.016	0.002
H8	-2.388	1.007	-0.052
H9	-2.362	-0.583	-0.863
H10	-2.365	-0.491	0.919

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3392	2.1634	2.1171	1.3133	1.0809	2.5308	2.6673	3.2300	3.2024
N2	1.3392		1.3368	2.1050	2.1571	2.1457	1.4444	2.0696	2.0827	2.0862
N3	2.1634	1.3368		1.2879	2.1737	3.2030	2.4256	3.3050	2.7166	2.7565
N4	2.1171	2.1050	1.2879		1.3465	3.1717	3.4822	4.1661	3.8611	3.8807
N5	1.3133	2.1571	2.1737	1.3465		2.1417	3.5754	3.9186	4.1433	4.1319
H6	1.0809	2.1457	3.2030	3.1717	2.1417		2.9022	2.6041	3.6621	3.6118
C7	2.5308	1.4444	2.4256	3.4822	3.5754	2.9022		1.0915	1.0924	1.0928
H8	2.6673	2.0696	3.3050	4.1661	3.9186	2.6041	1.0915		1.7848	1.7852
H9	3.2300	2.0827	2.7166	3.8611	4.1433	3.6621	1.0924	1.7848		1.7848
H10	3.2024	2.0862	2.7565	3.8807	4.1319	3.6118	1.0928	1.7852	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.887	C1	N2	C7	130.747
C1	N5	N4	105.486	N2	C1	N5	108.820
N2	C1	H6	124.551	N2	N3	N4	106.628
N2	C7	H8	108.597	N2	C7	H9	109.590
N2	C7	H10	109.847	N3	N2	C7	121.365
N3	N4	N5	111.179	N5	C1	H6	126.629
H8	C7	H9	109.626	H8	C7	H10	109.636
H9	C7	H10	109.528

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

using model chemistry: B1B95/aug-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	0.755
2	N	-0.176
3	N	-0.170
4	N	-0.329
5	N	-0.285
6	H	-0.307
7	C	1.093
8	H	-0.289
9	H	-0.151
10	H	-0.140

	x	y	z	Total
	-5.441	2.510	-0.003	5.992
CHELPG
AIM
ESP

	x	y	z
x	9.402	0.052	-0.005
y	0.052	8.027	-0.001
z	-0.005	-0.001	5.304

<r²>	124.916
(<r²>)^1/2	11.177

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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