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	hartrees
Energy at 0K	-296.216612
Energy at 298.15K	-296.221782
Nuclear repulsion energy	212.922643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3109	0.00
2	A_g	1511	1451	0.00
3	A_g	1064	1022	0.00
4	A_g	757	726	0.00
5	A_u	331	318	0.00
6	B_1u	3237	3108	4.50
7	B_1u	1246	1196	56.69
8	B_1u	1097	1053	0.64
9	B_2g	992	952	0.00
10	B_2g	819	786	0.00
11	B_2u	1484	1425	1.54
12	B_2u	1164	1118	9.23
13	B_2u	1032	991	35.64
14	B_3g	1583	1520	0.00
15	B_3g	1328	1275	0.00
16	B_3g	647	621	0.00
17	B_3u	929	892	1.72
18	B_3u	241	232	59.30

Atom	y (Å)	z (Å)
C1	0.000	1.262
C2	0.000	-1.262
N3	1.193	0.659
N4	-1.193	0.659
N5	-1.193	-0.659
N6	1.193	-0.659
H7	0.000	2.348
H8	0.000	-2.348

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5248	1.3369	1.3369	2.2617	2.2617	1.0854	3.6102
C2	2.5248		2.2617	2.2617	1.3369	1.3369	3.6102	1.0854
N3	1.3369	2.2617		2.3860	2.7259	1.3181	2.0676	3.2349
N4	1.3369	2.2617	2.3860		1.3181	2.7259	2.0676	3.2349
N5	2.2617	1.3369	2.7259	1.3181		2.3860	3.2349	2.0676
N6	2.2617	1.3369	1.3181	2.7259	2.3860		3.2349	2.0676
H7	1.0854	3.6102	2.0676	2.0676	3.2349	3.2349		4.6956
H8	3.6102	1.0854	3.2349	3.2349	2.0676	2.0676	4.6956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.827	C1	N4	N5	116.827
C2	N5	N4	116.827	C2	N6	N3	116.827
N3	C1	N4	126.346	N3	C1	H7	116.827
N4	C1	H7	116.827	N5	C2	N6	126.346
N5	C2	H8	116.827	N6	C2	H8	116.827

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

using model chemistry: B3PW91/6-31+G**

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	-0.056
2	C	-0.056
3	N	-0.066
4	N	-0.066
5	N	-0.066
6	N	-0.066
7	H	0.188
8	H	0.188

<r²>	104.143
(<r²>)^1/2	10.205

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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