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	hartrees
Energy at 0K	-297.537889
Energy at 298.15K	-297.545324
Nuclear repulsion energy	228.621676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3199	0.20
2	A	3102	3096	0.76
3	A	3063	3057	6.60
4	A	2992	2986	19.79
5	A	1446	1444	6.02
6	A	1420	1417	9.99
7	A	1405	1402	8.23
8	A	1391	1389	1.96
9	A	1333	1331	12.75
10	A	1252	1249	9.27
11	A	1222	1220	7.91
12	A	1156	1154	6.52
13	A	1106	1104	9.66
14	A	1104	1102	0.01
15	A	990	988	16.73
16	A	984	982	11.82
17	A	948	947	17.46
18	A	841	839	12.91
19	A	691	690	5.79
20	A	680	679	9.23
21	A	659	658	5.23
22	A	357	356	5.14
23	A	221	220	4.67
24	A	89	89	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	2.331	-1.220	-0.000
C2	1.427	-0.610	-0.000
N3	0.187	-1.133	0.000
N4	1.433	0.758	-0.000
N5	0.154	1.131	0.001
N6	-0.566	-0.017	-0.000
H7	-2.395	-0.557	-0.900
H8	-2.368	1.014	-0.003
H9	-2.395	-0.552	0.903
C10	-2.032	-0.034	-0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0898	2.1448	2.1718	3.2037	3.1365	4.8556	5.2020	4.8572	4.5211
C2	1.0898		1.3459	1.3676	2.1569	2.0799	3.9272	4.1278	3.9281	3.5073
N3	2.1448	1.3459		2.2643	2.2641	1.3468	2.7947	3.3373	2.7967	2.4770
N4	2.1718	1.3676	2.2643		1.3326	2.1439	4.1462	3.8092	4.1455	3.5544
N5	3.2037	2.1569	2.2641	1.3326		1.3545	3.1868	2.5240	3.1846	2.4766
N6	3.1365	2.0799	1.3468	2.1439	1.3545		2.1088	2.0755	2.1089	1.4662
H7	4.8556	3.9272	2.7947	4.1462	3.1868	2.1088		1.8095	1.8033	1.1028
H8	5.2020	4.1278	3.3373	3.8092	2.5240	2.0755	1.8095		1.8094	1.0998
H9	4.8572	3.9281	2.7967	4.1455	3.1846	2.1089	1.8033	1.8094		1.1028
C10	4.5211	3.5073	2.4770	3.5544	2.4766	1.4662	1.1028	1.0998	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.079	H1	C2	N4	123.810
C2	N3	N6	101.138	C2	N4	N5	106.021
N3	C2	N4	113.111	N3	N6	N5	113.887
N3	N6	C10	123.359	N4	N5	N6	105.843
N5	N6	C10	122.754	N6	C10	H7	109.526
N6	C10	H8	107.098	N6	C10	H9	109.533
H7	C10	H8	110.477	H7	C10	H9	109.696
H8	C10	H9	110.468

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.372
2	C	0.669
3	N	-0.296
4	N	-0.218
5	N	-0.432
6	N	0.135
7	H	-0.265
8	H	-0.370
9	H	-0.264
10	C	1.413

	x	y	z	Total
	-2.498	-1.479	-0.001	2.903
CHELPG
AIM
ESP

	x	y	z
x	10.676	-0.047	-0.001
y	-0.047	8.391	0.000
z	-0.001	0.000	5.647

<r²>	127.430
(<r²>)^1/2	11.289

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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