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	hartrees
Energy at 0K	-296.303430
Energy at 298.15K	-296.308670
HF Energy	-296.303430
Nuclear repulsion energy	214.043273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3102	0.00
2	A_g	1526	1458	0.00
3	A_g	1074	1025	0.00
4	A_g	768	733	0.00
5	A_u	351	335	0.00
6	B_1u	3246	3100	3.93
7	B_1u	1260	1203	60.51
8	B_1u	1109	1059	0.54
9	B_2g	957	914	0.00
10	B_2g	808	771	0.00
11	B_2u	1496	1429	1.85
12	B_2u	1169	1116	14.12
13	B_2u	964	920	43.34
14	B_3g	1601	1529	0.00
15	B_3g	1340	1279	0.00
16	B_3g	656	627	0.00
17	B_3u	925	883	1.44
18	B_3u	273	261	58.14

Atom	y (Å)	z (Å)
C1	0.000	1.258
C2	0.000	-1.258
N3	1.188	0.648
N4	-1.188	0.648
N5	-1.188	-0.648
N6	1.188	-0.648
H7	0.000	2.337
H8	0.000	-2.337

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5170	1.3355	1.3355	2.2461	2.2461	1.0786	3.5956
C2	2.5170		2.2461	2.2461	1.3355	1.3355	3.5956	1.0786
N3	1.3355	2.2461		2.3754	2.7059	1.2958	2.0650	3.2126
N4	1.3355	2.2461	2.3754		1.2958	2.7059	2.0650	3.2126
N5	2.2461	1.3355	2.7059	1.2958		2.3754	3.2126	2.0650
N6	2.2461	1.3355	1.2958	2.7059	2.3754		3.2126	2.0650
H7	1.0786	3.5956	2.0650	2.0650	3.2126	3.2126		4.6742
H8	3.5956	1.0786	3.2126	3.2126	2.0650	2.0650	4.6742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.207	C1	N4	N5	117.207
C2	N5	N4	117.207	C2	N6	N3	117.207
N3	C1	N4	125.586	N3	C1	H7	117.207
N4	C1	H7	117.207	N5	C2	N6	125.586
N5	C2	H8	117.207	N6	C2	H8	117.207

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

using model chemistry: wB97X-D/TZVP

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	-0.090
2	C	-0.090
3	N	-0.035
4	N	-0.035
5	N	-0.035
6	N	-0.035
7	H	0.161
8	H	0.161

<r²>	103.185
(<r²>)^1/2	10.158

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

using model chemistry: wB97X-D/TZVP

States and conformations

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