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	hartrees
Energy at 0K	-296.363048
Energy at 298.15K	-296.367987
Nuclear repulsion energy	210.888521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	3100	0.00
2	A_g	1359	1355	0.00
3	A_g	985	982	0.00
4	A_g	728	726	0.00
5	A_u	307	306	0.00
6	B_1u	3108	3098	12.87
7	B_1u	1173	1170	57.00
8	B_1u	1061	1058	0.02
9	B_2g	972	969	0.00
10	B_2g	806	803	0.00
11	B_2u	1419	1414	3.41
12	B_2u	1096	1093	7.15
13	B_2u	891	888	25.94
14	B_3g	1467	1462	0.00
15	B_3g	1282	1278	0.00
16	B_3g	634	632	0.00
17	B_3u	901	898	1.38
18	B_3u	165	165	53.49

Atom	y (Å)	z (Å)
C1	0.000	1.271
C2	0.000	-1.271
N3	1.204	0.670
N4	-1.204	0.670
N5	-1.204	-0.670
N6	1.204	-0.670
H7	0.000	2.360
H8	0.000	-2.360

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5427	1.3464	1.3464	2.2842	2.2842	1.0888	3.6315
C2	2.5427		2.2842	2.2842	1.3464	1.3464	3.6315	1.0888
N3	1.3464	2.2842		2.4088	2.7561	1.3392	2.0757	3.2603
N4	1.3464	2.2842	2.4088		1.3392	2.7561	2.0757	3.2603
N5	2.2842	1.3464	2.7561	1.3392		2.4088	3.2603	2.0757
N6	2.2842	1.3464	1.3392	2.7561	2.4088		3.2603	2.0757
H7	1.0888	3.6315	2.0757	2.0757	3.2603	3.2603		4.7203
H8	3.6315	1.0888	3.2603	3.2603	2.0757	2.0757	4.7203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.548	C1	N4	N5	116.548
C2	N5	N4	116.548	C2	N6	N3	116.548
N3	C1	N4	126.905	N3	C1	H7	116.548
N4	C1	H7	116.548	N5	C2	N6	126.905
N5	C2	H8	116.548	N6	C2	H8	116.548

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

using model chemistry: BLYP/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	C	0.025
2	C	0.025
3	N	-0.076
4	N	-0.076
5	N	-0.076
6	N	-0.076
7	H	0.127
8	H	0.127

<r²>	105.594
(<r²>)^1/2	10.276

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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