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	hartrees
Energy at 0K	-295.833058
Energy at 298.15K	-295.840776
Nuclear repulsion energy	232.516513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3924	3553	119.29
2	A	3300	2988	3.38
3	A	3187	2886	13.86
4	A	1775	1607	65.15
5	A	1625	1472	3.17
6	A	1608	1456	17.14
7	A	1562	1414	27.80
8	A	1541	1395	3.82
9	A	1450	1313	13.00
10	A	1230	1114	17.82
11	A	1203	1089	2.05
12	A	1183	1071	29.35
13	A	1123	1017	1.31
14	A	1078	976	2.74
15	A	729	660	5.15
16	A	363	329	4.43
17	A	3248	2941	13.10
18	A	1602	1450	7.70
19	A	1170	1059	2.12
20	A	817	740	4.91
21	A	774	701	5.86
22	A	612	554	95.63
23	A	303	274	0.03
24	A	92	84	0.69

Atom	x (Å)	y (Å)	z (Å)
N1	-1.123	-0.054	0.000
C2	0.000	0.582	0.000
C3	0.190	2.060	0.000
H4	0.740	2.378	0.880
H5	0.740	2.378	-0.880
H6	-0.780	2.535	0.000
N7	0.974	-0.327	0.000
N8	0.420	-1.534	0.000
N9	-0.814	-1.359	0.000
H10	1.959	-0.223	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.2907	2.4883	3.1873	3.1873	2.6114	2.1147	2.1386	1.3418	3.0869
C2	1.2907		1.4896	2.1323	2.1323	2.1029	1.3323	2.1575	2.1052	2.1181
C3	2.4883	1.4896		1.0850	1.0850	1.0806	2.5121	3.6009	3.5634	2.8878
H4	3.1873	2.1323	1.0850		1.7592	1.7630	2.8545	4.0226	4.1421	3.0047
H5	3.1873	2.1323	1.0850	1.7592		1.7630	2.8545	4.0226	4.1421	3.0047
H6	2.6114	2.1029	1.0806	1.7630	1.7630		3.3568	4.2424	3.8946	3.8872
N7	2.1147	1.3323	2.5121	2.8545	2.8545	3.3568		1.3276	2.0641	0.9908
N8	2.1386	2.1575	3.6009	4.0226	4.0226	4.2424	1.3276		1.2463	2.0213
N9	1.3418	2.1052	3.5634	4.1421	4.1421	3.8946	2.0641	1.2463		2.9965
H10	3.0869	2.1181	2.8878	3.0047	3.0047	3.8872	0.9908	2.0213	2.9965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.856	N1	C2	N7	107.440
N1	N9	N8	111.388	C2	N1	N9	106.182
C2	C3	H4	110.855	C2	C3	H5	110.855
C2	C3	H6	108.766	C2	N7	N8	108.408
C2	N7	H10	130.933	C3	C2	N7	125.704
H4	C3	H5	108.335	H4	C3	H6	108.996
H5	C3	H6	108.996	N7	N8	N9	106.581
N8	N7	H10	120.659

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: HF/6-31G(2df,p)

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	N	-0.299
2	C	0.407
3	C	-0.502
4	H	0.169
5	H	0.169
6	H	0.199
7	N	-0.355
8	N	-0.050
9	N	-0.075
10	H	0.336

	x	y	z	Total
	4.234	4.006	0.000	5.829
CHELPG
AIM
ESP

	x	y	z
x	6.508	0.238	0.000
y	0.238	7.490	0.000
z	0.000	0.000	4.044

<r²>	125.850
(<r²>)^1/2	11.218

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)