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	hartrees
Energy at 0K	-297.496065
Energy at 298.15K	-297.503521
Nuclear repulsion energy	226.774726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3219	0.19
2	A	3208	3084	2.67
3	A	3178	3055	14.18
4	A	3084	2965	19.71
5	A	1523	1464	15.29
6	A	1505	1447	20.81
7	A	1479	1422	7.42
8	A	1408	1353	2.47
9	A	1383	1330	22.38
10	A	1269	1220	11.81
11	A	1252	1204	6.67
12	A	1166	1120	7.61
13	A	1163	1118	0.62
14	A	1115	1072	12.43
15	A	1001	962	7.55
16	A	984	946	9.69
17	A	948	911	24.42
18	A	869	835	24.01
19	A	705	678	8.68
20	A	691	664	10.45
21	A	669	643	2.27
22	A	357	343	5.96
23	A	233	224	8.38
24	A	85	82	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.336	-1.221	0.000
C2	1.442	-0.621	0.000
N3	0.192	-1.140	-0.000
N4	1.444	0.762	-0.000
N5	0.154	1.150	0.000
N6	-0.581	-0.017	-0.000
H7	-2.407	-0.557	-0.891
H8	-2.387	0.998	-0.003
H9	-2.407	-0.552	0.894
C10	-2.043	-0.038	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0766	2.1463	2.1738	3.2222	3.1558	4.8719	5.2185	4.8731	4.5360
C2	1.0766		1.3542	1.3826	2.1899	2.1114	3.9517	4.1574	3.9524	3.5334
N3	2.1463	1.3542		2.2774	2.2906	1.3634	2.8084	3.3498	2.8105	2.4915
N4	2.1738	1.3826	2.2774		1.3474	2.1696	4.1671	3.8386	4.1662	3.5773
N5	3.2222	2.1899	2.2906	1.3474		1.3789	3.2041	2.5456	3.2022	2.4971
N6	3.1558	2.1114	1.3634	2.1696	1.3789		2.1024	2.0717	2.1025	1.4619
H7	4.8719	3.9517	2.8084	4.1671	3.2041	2.1024		1.7905	1.7847	1.0936
H8	5.2185	4.1574	3.3498	3.8386	2.5456	2.0717	1.7905		1.7904	1.0913
H9	4.8731	3.9524	2.8105	4.1662	3.2022	2.1025	1.7847	1.7904		1.0936
C10	4.5360	3.5334	2.4915	3.5773	2.4971	1.4619	1.0936	1.0913	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.596	H1	C2	N4	123.771
C2	N3	N6	101.960	C2	N4	N5	106.668
N3	C2	N4	112.633	N3	N6	N5	113.288
N3	N6	C10	123.694	N4	N5	N6	105.451
N5	N6	C10	123.018	N6	C10	H7	109.872
N6	C10	H8	107.581	N6	C10	H9	109.883
H7	C10	H8	110.063	H7	C10	H9	109.366
H8	C10	H9	110.057

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

using model chemistry: B3LYP/SDD

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	0.275
2	C	-0.225
3	N	-0.049
4	N	-0.112
5	N	-0.038
6	N	-0.065
7	H	0.244
8	H	0.249
9	H	0.244
10	C	-0.521

	x	y	z	Total
	-2.670	-1.710	0.000	3.171
CHELPG
AIM
ESP

	x	y	z
x	8.600	-0.110	-0.001
y	-0.110	6.767	0.002
z	-0.001	0.002	3.672

<r²>	128.843
(<r²>)^1/2	11.351

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

using model chemistry: B3LYP/SDD

States and conformations

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