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	hartrees
Energy at 0K	-297.499740
Energy at 298.15K	-297.507223
HF Energy	-297.499740
Nuclear repulsion energy	231.210661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3174	0.81
2	A	3124	3076	1.21
3	A	3086	3039	7.30
4	A	3015	2969	21.69
5	A	1477	1455	6.29
6	A	1452	1429	9.94
7	A	1428	1406	8.76
8	A	1416	1394	2.87
9	A	1359	1338	11.43
10	A	1274	1255	10.78
11	A	1242	1223	8.66
12	A	1181	1163	6.96
13	A	1123	1106	8.16
14	A	1123	1105	0.05
15	A	1016	1001	19.87
16	A	1003	987	10.02
17	A	971	956	15.90
18	A	860	847	12.50
19	A	709	698	4.54
20	A	694	684	10.32
21	A	678	668	6.65
22	A	364	359	5.02
23	A	224	220	4.36
24	A	77	76	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	2.310	-1.207	0.000
C2	1.416	-0.603	0.000
N3	0.185	-1.118	-0.000
N4	1.414	0.752	0.000
N5	0.150	1.116	-0.000
N6	-0.557	-0.016	-0.000
H7	-2.369	-0.554	-0.891
H8	-2.348	1.001	-0.002
H9	-2.369	-0.550	0.894
C10	-2.011	-0.034	-0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0797	2.1273	2.1543	3.1720	3.1053	4.8079	5.1550	4.8089	4.4778
C2	1.0797		1.3344	1.3547	2.1341	2.0585	3.8884	4.0910	3.8890	3.4736
N3	2.1273	1.3344		2.2381	2.2343	1.3290	2.7631	3.3026	2.7648	2.4490
N4	2.1543	1.3547	2.2381		1.3154	2.1159	4.1002	3.7702	4.0993	3.5145
N5	3.1720	2.1341	2.2343	1.3154		1.3346	3.1507	2.5004	3.1492	2.4482
N6	3.1053	2.0585	1.3290	2.1159	1.3346		2.0892	2.0591	2.0893	1.4538
H7	4.8079	3.8884	2.7631	4.1002	3.1507	2.0892		1.7915	1.7850	1.0919
H8	5.1550	4.0910	3.3026	3.7702	2.5004	2.0591	1.7915		1.7915	1.0891
H9	4.8089	3.8890	2.7648	4.0993	3.1492	2.0893	1.7850	1.7915		1.0919
C10	4.4778	3.4736	2.4490	3.5145	2.4482	1.4538	1.0919	1.0891	1.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.222	H1	C2	N4	124.107
C2	N3	N6	101.224	C2	N4	N5	106.113
N3	C2	N4	112.671	N3	N6	N5	114.027
N3	N6	C10	123.232	N4	N5	N6	105.965
N5	N6	C10	122.741	N6	C10	H7	109.482
N6	C10	H8	107.275	N6	C10	H9	109.491
H7	C10	H8	110.456	H7	C10	H9	109.646
H8	C10	H9	110.451

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)

using model chemistry: B97D3/aug-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	H	0.469
2	C	-0.158
3	N	-0.937
4	N	-0.298
5	N	-0.603
6	N	1.192
7	H	0.180
8	H	0.239
9	H	0.180
10	C	-0.263

	x	y	z	Total
	-2.470	-1.460	-0.000	2.869
CHELPG
AIM
ESP

	x	y	z
x	10.345	-0.045	0.000
y	-0.045	8.142	0.000
z	0.000	0.000	5.526

<r²>	124.763
(<r²>)^1/2	11.170

All results from a given calculation for C2H4N4 (2H-Tetrazole, 2-methyl-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)