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	hartrees
Energy at 0K	-295.906099
Energy at 298.15K	-295.913857
HF Energy	-295.906099
Nuclear repulsion energy	234.850207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3110	0.13
2	A'	3289	2981	10.37
3	A'	3205	2905	28.83
4	A'	1689	1531	56.57
5	A'	1656	1501	10.47
6	A'	1610	1459	5.76
7	A'	1586	1438	17.95
8	A'	1529	1386	9.71
9	A'	1414	1282	9.31
10	A'	1335	1210	30.75
11	A'	1248	1131	48.58
12	A'	1158	1049	2.25
13	A'	1140	1033	16.99
14	A'	1100	997	3.99
15	A'	744	674	14.48
16	A'	381	346	1.49
17	A"	3280	2973	11.46
18	A"	1600	1450	8.82
19	A"	1257	1140	0.34
20	A"	1017	922	10.46
21	A"	818	741	1.25
22	A"	729	661	10.84
23	A"	238	216	0.02
24	A"	68	62	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.065	-0.230	0.000
N2	0.000	0.556	0.000
N3	1.063	-0.227	0.000
N4	0.656	-1.409	0.000
N5	-0.676	-1.459	0.000
H6	-2.074	0.116	0.000
C7	0.120	1.996	0.000
H8	-0.870	2.423	0.000
H9	0.652	2.318	0.882
H10	0.652	2.318	-0.882

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3236	2.1275	2.0860	1.2885	1.0668	2.5215	2.6604	3.1968	3.1968
N2	1.3236		1.3205	2.0722	2.1253	2.1201	1.4442	2.0595	2.0754	2.0754
N3	2.1275	1.3205		1.2500	2.1306	3.1554	2.4143	3.2803	2.7251	2.7251
N4	2.0860	2.0722	1.2500		1.3329	3.1270	3.4466	4.1251	3.8305	3.8305
N5	1.2885	2.1253	2.1306	1.3329		2.1055	3.5447	3.8866	4.0995	4.0995
H6	1.0668	2.1201	3.1554	3.1270	2.1055		2.8894	2.6026	3.6138	3.6138
C7	2.5215	1.4442	2.4143	3.4466	3.5447	2.8894		1.0788	1.0790	1.0790
H8	2.6604	2.0595	3.2803	4.1251	3.8866	2.6026	1.0788		1.7621	1.7621
H9	3.1968	2.0754	2.7251	3.8305	4.0995	3.6138	1.0790	1.7621		1.7634
H10	3.1968	2.0754	2.7251	3.8305	4.0995	3.6138	1.0790	1.7621	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.147	C1	N2	C7	131.242
C1	N5	N4	105.441	N2	C1	N5	108.892
N2	C1	H6	124.627	N2	N3	N4	107.411
N2	C7	H8	108.566	N2	C7	H9	109.833
N2	C7	H10	109.833	N3	N2	C7	121.612
N3	N4	N5	111.110	N5	C1	H6	126.481
H8	C7	H9	109.495	H8	C7	H10	109.495
H9	C7	H10	109.599

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

using model chemistry: HF/Def2TZVPP

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	0.191
2	N	-0.029
3	N	-0.129
4	N	-0.076
5	N	-0.290
6	H	0.111
7	C	-0.062
8	H	0.080
9	H	0.102
10	H	0.102

	x	y	z	Total
	-2.333	5.642	0.000	6.105
CHELPG
AIM
ESP

	x	y	z
x	7.060	0.115	0.000
y	0.115	8.232	0.000
z	0.000	0.000	4.693

<r²>	122.797
(<r²>)^1/2	11.081

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

using model chemistry: HF/Def2TZVPP

States and conformations

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