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	hartrees
Energy at 0K	-297.684035
Energy at 298.15K	-297.691638
HF Energy	-297.684035
Nuclear repulsion energy	232.354827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3169	0.10
2	A	3167	3064	0.44
3	A	3131	3030	5.14
4	A	3064	2964	17.56
5	A	1512	1463	5.24
6	A	1483	1435	10.82
7	A	1478	1430	13.32
8	A	1453	1405	0.90
9	A	1406	1360	14.77
10	A	1318	1275	12.51
11	A	1293	1251	9.77
12	A	1229	1189	10.21
13	A	1158	1120	9.69
14	A	1151	1114	0.00
15	A	1043	1009	27.59
16	A	1033	1000	11.22
17	A	1019	985	6.86
18	A	901	872	11.72
19	A	728	705	4.90
20	A	712	689	12.35
21	A	698	675	7.43
22	A	374	362	5.44
23	A	234	227	4.54
24	A	86	83	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	2.312	-1.192	0.000
C2	1.415	-0.598	0.000
N3	0.195	-1.106	-0.000
N4	1.401	0.754	0.000
N5	0.145	1.100	-0.000
N6	-0.554	-0.013	-0.000
H7	-2.361	-0.560	-0.886
H8	-2.350	0.989	-0.004
H9	-2.361	-0.553	0.890
C10	-2.006	-0.040	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0754	2.1190	2.1481	3.1540	3.0993	4.7986	5.1471	4.8001	4.4692
C2	1.0754		1.3218	1.3520	2.1207	2.0547	3.8795	4.0863	3.8804	3.4666
N3	2.1190	1.3218		2.2167	2.2064	1.3249	2.7600	3.2963	2.7627	2.4455
N4	2.1481	1.3520	2.2167		1.3031	2.1007	4.0828	3.7588	4.0814	3.4985
N5	3.1540	2.1207	2.2064	1.3031		1.3146	3.1340	2.4976	3.1317	2.4343
N6	3.0993	2.0547	1.3249	2.1007	1.3146		2.0854	2.0565	2.0856	1.4519
H7	4.7986	3.8795	2.7600	4.0828	3.1340	2.0854		1.7827	1.7766	1.0873
H8	5.1471	4.0863	3.2963	3.7588	2.4976	2.0565	1.7827		1.7826	1.0848
H9	4.8001	3.8804	2.7627	4.0814	3.1317	2.0856	1.7766	1.7826		1.0874
C10	4.4692	3.4666	2.4455	3.4985	2.4343	1.4519	1.0873	1.0848	1.0874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.915	H1	C2	N4	124.092
C2	N3	N6	101.851	C2	N4	N5	106.000
N3	C2	N4	111.993	N3	N6	N5	113.419
N3	N6	C10	123.388	N4	N5	N6	106.737
N5	N6	C10	123.193	N6	C10	H7	109.590
N6	C10	H8	107.445	N6	C10	H9	109.605
H7	C10	H8	110.309	H7	C10	H9	109.560
H8	C10	H9	110.301

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

using model chemistry: B3LYPultrafine/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	0.587
2	C	-0.268
3	N	-0.854
4	N	-0.293
5	N	-0.527
6	N	1.051
7	H	0.259
8	H	0.322
9	H	0.258
10	C	-0.535

	x	y	z	Total
	-2.502	-1.480	0.000	2.907
CHELPG
AIM
ESP

	x	y	z
x	9.969	-0.042	-0.000
y	-0.042	7.871	-0.000
z	-0.000	-0.000	5.410

<r²>	124.036
(<r²>)^1/2	11.137

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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