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	hartrees
Energy at 0K	-295.781483
Energy at 298.15K	-295.788880
Nuclear repulsion energy	226.869194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3213	0.21
2	A	3199	3075	0.06
3	A	3169	3046	4.86
4	A	3090	2970	9.61
5	A	1556	1495	16.73
6	A	1538	1478	16.50
7	A	1477	1419	5.90
8	A	1381	1327	0.65
9	A	1363	1310	19.27
10	A	1248	1199	8.77
11	A	1227	1179	6.47
12	A	1159	1114	0.47
13	A	1109	1066	10.01
14	A	1086	1044	2.96
15	A	1000	961	1.16
16	A	950	913	18.75
17	A	923	887	22.81
18	A	874	840	33.18
19	A	708	680	9.45
20	A	671	645	6.37
21	A	656	630	0.72
22	A	336	323	5.33
23	A	221	212	8.70
24	A	87	83	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.319	-1.220	0.000
C2	1.429	-0.620	0.000
N3	0.190	-1.146	-0.000
N4	1.450	0.753	0.000
N5	0.157	1.159	-0.000
N6	-0.582	-0.015	-0.000
H7	-2.396	-0.553	-0.894
H8	-2.367	1.003	-0.002
H9	-2.396	-0.548	0.897
C10	-2.039	-0.036	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0737	2.1300	2.1562	3.2155	3.1416	4.8451	5.1870	4.8461	4.5159
C2	1.0737		1.3451	1.3733	2.1876	2.0998	3.9280	4.1284	3.9287	3.5163
N3	2.1300	1.3451		2.2783	2.3055	1.3697	2.7998	3.3406	2.8016	2.4901
N4	2.1562	1.3733	2.2783		1.3554	2.1717	4.1581	3.8248	4.1572	3.5765
N5	3.2155	2.1876	2.3055	1.3554		1.3871	3.2007	2.5285	3.1991	2.4999
N6	3.1416	2.0998	1.3697	2.1717	1.3871		2.0923	2.0550	2.0925	1.4570
H7	4.8451	3.9280	2.7998	4.1581	3.2007	2.0923		1.7935	1.7902	1.0922
H8	5.1870	4.1284	3.3406	3.8248	2.5285	2.0550	1.7935		1.7935	1.0903
H9	4.8461	3.9287	2.8016	4.1572	3.1991	2.0925	1.7902	1.7935		1.0923
C10	4.5159	3.5163	2.4901	3.5765	2.4999	1.4570	1.0922	1.0903	1.0923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.036	H1	C2	N4	123.094
C2	N3	N6	101.328	C2	N4	N5	106.583
N3	C2	N4	113.871	N3	N6	N5	113.502
N3	N6	C10	123.476	N4	N5	N6	104.716
N5	N6	C10	123.022	N6	C10	H7	109.491
N6	C10	H8	106.671	N6	C10	H9	109.503
H7	C10	H8	110.522	H7	C10	H9	110.071
H8	C10	H9	110.517

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

using model chemistry: B3PW91/3-21G

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	0.279
2	C	0.207
3	N	-0.270
4	N	-0.309
5	N	-0.032
6	N	-0.274
7	H	0.266
8	H	0.270
9	H	0.266
10	C	-0.403

	x	y	z	Total
	-2.600	-1.553	0.000	3.028
CHELPG
AIM
ESP

<r²>	128.034
(<r²>)^1/2	11.315

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

using model chemistry: B3PW91/3-21G

States and conformations

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