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	hartrees
Energy at 0K	-297.338872
Energy at 298.15K	-297.346174
Nuclear repulsion energy	229.632776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3175	0.37
2	A	3094	3073	0.28
3	A	3057	3036	7.61
4	A	2989	2969	22.19
5	A	1467	1457	22.99
6	A	1457	1447	11.71
7	A	1439	1429	10.22
8	A	1400	1391	0.41
9	A	1381	1372	2.89
10	A	1269	1260	2.75
11	A	1197	1188	2.56
12	A	1145	1138	13.62
13	A	1107	1099	0.01
14	A	1082	1074	25.72
15	A	1030	1023	0.13
16	A	970	963	15.79
17	A	937	930	14.19
18	A	818	812	14.53
19	A	714	709	1.60
20	A	675	671	5.16
21	A	648	644	6.42
22	A	344	342	2.13
23	A	221	219	0.00
24	A	28	28	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.281	1.075	-0.000
N2	0.575	0.031	-0.000
N3	-0.165	-1.109	-0.000
N4	-1.410	-0.740	0.000
N5	-1.523	0.622	0.000
H6	0.024	2.116	-0.000
C7	2.026	-0.013	0.000
H8	2.426	0.473	0.899
H9	2.319	-1.068	-0.004
H10	2.427	0.481	-0.894

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3500	2.1870	2.1380	1.3223	1.0846	2.5514	2.9155	3.3693	2.9128
N2	1.3500		1.3588	2.1296	2.1792	2.1567	1.4525	2.1052	2.0615	2.1050
N3	2.1870	1.3588		1.2986	2.1993	3.2304	2.4501	3.1661	2.4843	3.1690
N4	2.1380	2.1296	1.2986		1.3663	3.1961	3.5129	4.1230	3.7436	4.1247
N5	1.3223	2.1792	2.1993	1.3663		2.1509	3.6058	4.0529	4.1969	4.0520
H6	1.0846	2.1567	3.2304	3.1961	2.1509		2.9233	3.0464	3.9250	3.0410
C7	2.5514	1.4525	2.4501	3.5129	3.6058	2.9233		1.0973	1.0943	1.0972
H8	2.9155	2.1052	3.1661	4.1230	4.0529	3.0464	1.0973		1.7892	1.7931
H9	3.3693	2.0615	2.4843	3.7436	4.1969	3.9250	1.0943	1.7892		1.7893
H10	2.9128	2.1050	3.1690	4.1247	4.0520	3.0410	1.0972	1.7931	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.678	C1	N2	C7	131.085
C1	N5	N4	105.344	N2	C1	N5	109.262
N2	C1	H6	124.346	N2	N3	N4	106.502
N2	C7	H8	110.532	N2	C7	H9	107.246
N2	C7	H10	110.520	N3	N2	C7	121.237
N3	N4	N5	111.213	N5	C1	H6	126.392
H8	C7	H9	109.455	H8	C7	H10	109.588
H9	C7	H10	109.460

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.031
2	N	0.069
3	N	-0.101
4	N	-0.076
5	N	-0.141
6	H	0.117
7	C	-0.191
8	H	0.114
9	H	0.125
10	H	0.114

	x	y	z	Total
	5.201	2.312	-0.000	5.692
CHELPG
AIM
ESP

	x	y	z
x	9.215	0.101	0.000
y	0.101	7.738	-0.000
z	0.000	-0.000	4.691

<r²>	126.712
(<r²>)^1/2	11.257

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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