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	hartrees
Energy at 0K	-297.345683
Energy at 298.15K	-297.353184
Nuclear repulsion energy	230.940223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3180	0.41
2	A	3106	3084	0.41
3	A	3069	3048	5.18
4	A	2998	2977	16.38
5	A	1459	1449	5.34
6	A	1428	1418	10.86
7	A	1425	1415	12.19
8	A	1393	1383	0.93
9	A	1365	1356	6.69
10	A	1274	1265	11.55
11	A	1241	1232	10.09
12	A	1188	1180	6.88
13	A	1124	1117	9.02
14	A	1106	1098	0.11
15	A	1011	1004	22.71
16	A	993	986	9.52
17	A	973	966	14.23
18	A	856	851	12.35
19	A	705	700	4.13
20	A	700	695	9.03
21	A	676	671	7.22
22	A	360	358	4.77
23	A	227	226	4.00
24	A	92	91	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	2.313	-1.209	0.000
C2	1.414	-0.602	0.000
N3	0.185	-1.123	-0.000
N4	1.416	0.753	-0.000
N5	0.150	1.117	0.000
N6	-0.558	-0.018	-0.000
H7	-2.375	-0.552	-0.894
H8	-2.343	1.009	-0.002
H9	-2.375	-0.547	0.896
C10	-2.009	-0.032	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0844	2.1301	2.1572	3.1762	3.1081	4.8175	5.1574	4.8183	4.4790
C2	1.0844		1.3356	1.3553	2.1340	2.0570	3.8936	4.0883	3.8940	3.4701
N3	2.1301	1.3356		2.2448	2.2410	1.3314	2.7707	3.3071	2.7724	2.4497
N4	2.1572	1.3553	2.2448		1.3175	2.1201	4.1080	3.7684	4.1073	3.5142
N5	3.1762	2.1340	2.2410	1.3175		1.3387	3.1561	2.4959	3.1544	2.4461
N6	3.1081	2.0570	1.3314	2.1201	1.3387		2.0936	2.0596	2.0937	1.4506
H7	4.8175	3.8936	2.7707	4.1080	3.1561	2.0936		1.7973	1.7897	1.0964
H8	5.1574	4.0883	3.3071	3.7684	2.4959	2.0596	1.7973		1.7973	1.0938
H9	4.8183	3.8940	2.7724	4.1073	3.1544	2.0937	1.7897	1.7973		1.0964
C10	4.4790	3.4701	2.4497	3.5142	2.4461	1.4506	1.0964	1.0938	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	122.998	H1	C2	N4	123.934
C2	N3	N6	100.938	C2	N4	N5	105.948
N3	C2	N4	113.068	N3	N6	N5	114.133
N3	N6	C10	123.361	N4	N5	N6	105.913
N5	N6	C10	122.506	N6	C10	H7	109.780
N6	C10	H8	107.255	N6	C10	H9	109.788
H7	C10	H8	110.296	H7	C10	H9	109.407
H8	C10	H9	110.289

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

using model chemistry: PBEPBE/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	0.107
2	C	-0.030
3	N	-0.180
4	N	-0.142
5	N	-0.093
6	N	0.155
7	H	0.116
8	H	0.121
9	H	0.116
10	C	-0.170

	x	y	z	Total
	-2.447	-1.405	0.001	2.822
CHELPG
AIM
ESP

	x	y	z
x	9.766	-0.173	-0.000
y	-0.173	7.336	-0.000
z	-0.000	-0.000	4.723

<r²>	124.792
(<r²>)^1/2	11.171

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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