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	hartrees
Energy at 0K	-296.727509
Energy at 298.15K	-296.734928
HF Energy	-295.781302
Nuclear repulsion energy	229.678838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	3147	1.54
2	A	3256	3068	0.72
3	A	3240	3053	3.39
4	A	3139	2958	13.17
5	A	1577	1486	19.99
6	A	1554	1464	22.08
7	A	1540	1451	11.54
8	A	1497	1410	5.13
9	A	1447	1363	0.56
10	A	1347	1270	5.42
11	A	1234	1163	11.15
12	A	1191	1122	5.57
13	A	1171	1104	14.70
14	A	1129	1064	21.52
15	A	1103	1039	1.75
16	A	1086	1024	0.59
17	A	989	932	5.49
18	A	809	762	18.38
19	A	727	685	0.76
20	A	701	660	10.64
21	A	664	625	5.67
22	A	354	333	1.80
23	A	230	217	0.04
24	A	43	41	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.279	1.075	-0.003
N2	0.571	0.029	-0.009
N3	-0.147	-1.110	-0.004
N4	-1.418	-0.739	0.004
N5	-1.523	0.616	0.005
H6	0.026	2.111	-0.006
C7	2.023	-0.013	0.006
H8	2.369	-0.387	0.970
H9	2.363	-0.673	-0.791
H10	2.399	0.996	-0.160

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3478	2.1886	2.1418	1.3262	1.0799	2.5464	3.1770	3.2644	2.6841
N2	1.3478		1.3462	2.1325	2.1753	2.1517	1.4527	2.0884	2.0775	2.0737
N3	2.1886	1.3462		1.3246	2.2078	3.2251	2.4312	2.7926	2.6661	3.3076
N4	2.1418	2.1325	1.3246		1.3590	3.1947	3.5171	3.9240	3.8645	4.1965
N5	1.3262	2.1753	2.2078	1.3590		2.1529	3.6020	4.1334	4.1712	3.9445
H6	1.0799	2.1517	3.2251	3.1947	2.1529		2.9152	3.5605	3.7182	2.6264
C7	2.5464	1.4527	2.4312	3.5171	3.6020	2.9152		1.0901	1.0892	1.0897
H8	3.1770	2.0884	2.7926	3.9240	4.1334	3.5605	1.0901		1.7843	1.7858
H9	3.2644	2.0775	2.6661	3.8645	4.1712	3.7182	1.0892	1.7843		1.7848
H10	2.6841	2.0737	3.3076	4.1965	3.9445	2.6264	1.0897	1.7858	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.665	C1	N2	C7	130.771
C1	N5	N4	105.796	N2	C1	N5	108.876
N2	C1	H6	124.468	N2	N3	N4	105.961
N2	C7	H8	109.609	N2	C7	H9	108.791
N2	C7	H10	108.458	N3	N2	C7	120.553
N3	N4	N5	110.701	N5	C1	H6	126.656
H8	C7	H9	109.926	H8	C7	H10	110.024
H9	C7	H10	110.003

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

using model chemistry: MP2=FULL/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	0.296
2	N	-0.417
3	N	-0.052
4	N	-0.069
5	N	-0.359
6	H	0.251
7	C	-0.287
8	H	0.196
9	H	0.226
10	H	0.214

	x	y	z	Total
	-5.622	2.759	-0.019	6.262
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	126.615
(<r²>)^1/2	11.252

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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