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	hartrees
Energy at 0K	-296.238268
Energy at 298.15K	-296.243458
Nuclear repulsion energy	213.854532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3084	0.00
2	A_g	1519	1455	0.00
3	A_g	1073	1028	0.00
4	A_g	751	719	0.00
5	A_u	339	325	0.00
6	B_1u	3218	3082	9.17
7	B_1u	1248	1195	62.15
8	B_1u	1098	1052	4.49
9	B_2g	1014	971	0.00
10	B_2g	842	807	0.00
11	B_2u	1489	1426	1.99
12	B_2u	1172	1122	8.68
13	B_2u	1028	984	35.46
14	B_3g	1594	1527	0.00
15	B_3g	1330	1274	0.00
16	B_3g	639	612	0.00
17	B_3u	939	899	0.44
18	B_3u	240	230	49.41

Atom	y (Å)	z (Å)
C1	0.000	1.254
C2	0.000	-1.254
N3	1.189	0.657
N4	-1.189	0.657
N5	-1.189	-0.657
N6	1.189	-0.657
H7	0.000	2.338
H8	0.000	-2.338

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5088	1.3304	1.3304	2.2505	2.2505	1.0838	3.5926
C2	2.5088		2.2505	2.2505	1.3304	1.3304	3.5926	1.0838
N3	1.3304	2.2505		2.3771	2.7157	1.3133	2.0592	3.2221
N4	1.3304	2.2505	2.3771		1.3133	2.7157	2.0592	3.2221
N5	2.2505	1.3304	2.7157	1.3133		2.3771	3.2221	2.0592
N6	2.2505	1.3304	1.3133	2.7157	2.3771		3.2221	2.0592
H7	1.0838	3.5926	2.0592	2.0592	3.2221	3.2221		4.6764
H8	3.5926	1.0838	3.2221	3.2221	2.0592	2.0592	4.6764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.699	C1	N4	N5	116.699
C2	N5	N4	116.699	C2	N6	N3	116.699
N3	C1	N4	126.602	N3	C1	H7	116.699
N4	C1	H7	116.699	N5	C2	N6	126.602
N5	C2	H8	116.699	N6	C2	H8	116.699

All results from a given calculation for C₂H₂N₄ (sym-tetrazine)

using model chemistry: B1B95/6-31G(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	C	0.155
2	C	0.155
3	N	-0.162
4	N	-0.162
5	N	-0.162
6	N	-0.162
7	H	0.169
8	H	0.169

<r²>	102.648
(<r²>)^1/2	10.132

All results from a given calculation for C2H2N4 (sym-tetrazine)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₄ (sym-tetrazine)