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	hartrees
Energy at 0K	-296.137804
Energy at 298.15K	-296.142690
HF Energy	-296.137804
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3164	3102	0.00
2	A_g	1407	1379	0.00
3	A_g	1012	992	0.00
4	A_g	741	726	0.00
5	A_u	290	285	0.00
6	B_1u	3162	3100	20.76
7	B_1u	1192	1168	56.32
8	B_1u	1071	1050	0.25
9	B_2g	962	943	0.00
10	B_2g	802	786	0.00
11	B_2u	1445	1417	2.79
12	B_2u	1121	1099	7.72
13	B_2u	959	940	26.99
14	B_3g	1504	1475	0.00
15	B_3g	1299	1274	0.00
16	B_3g	634	622	0.00
17	B_3u	891	873	0.76
18	B_3u	148	145	54.63

Atom	y (Å)	z (Å)
C1	0.000	1.268
C2	0.000	-1.268
N3	1.206	0.667
N4	-1.206	0.667
N5	-1.206	-0.667
N6	1.206	-0.667
H7	0.000	2.358
H8	0.000	-2.358

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5358	1.3472	1.3472	2.2801	2.2801	1.0906	3.6264
C2	2.5358		2.2801	2.2801	1.3472	1.3472	3.6264	1.0906
N3	1.3472	2.2801		2.4118	2.7564	1.3344	2.0772	3.2571
N4	1.3472	2.2801	2.4118		1.3344	2.7564	2.0772	3.2571
N5	2.2801	1.3472	2.7564	1.3344		2.4118	3.2571	2.0772
N6	2.2801	1.3472	1.3344	2.7564	2.4118		3.2571	2.0772
H7	1.0906	3.6264	2.0772	2.0772	3.2571	3.2571		4.7169
H8	3.6264	1.0906	3.2571	3.2571	2.0772	2.0772	4.7169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.080	C1	N4	N5	117.080
C2	N5	N4	117.080	C2	N6	N3	117.080
N3	C1	N4	125.840	N3	C1	H7	117.080
N4	C1	H7	117.080	N5	C2	N6	125.840
N5	C2	H8	117.080	N6	C2	H8	117.080

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

using model chemistry: B97D3/6-31G*

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	0.184
2	C	0.184
3	N	-0.191
4	N	-0.191
5	N	-0.191
6	N	-0.191
7	H	0.199
8	H	0.199

<r²>	105.064
(<r²>)^1/2	10.250

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

using model chemistry: B97D3/6-31G*

States and conformations

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