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	hartrees
Energy at 0K	-296.242760
Energy at 298.15K	-296.247718
HF Energy	-296.242760
Nuclear repulsion energy	212.074591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3090	0.00
2	A_g	1397	1375	0.00
3	A_g	1011	996	0.00
4	A_g	736	725	0.00
5	A_u	307	303	0.00
6	B_1u	3137	3089	13.31
7	B_1u	1190	1172	57.21
8	B_1u	1073	1056	0.01
9	B_2g	974	959	0.00
10	B_2g	815	802	0.00
11	B_2u	1432	1410	2.11
12	B_2u	1112	1095	6.31
13	B_2u	936	922	26.49
14	B_3g	1491	1468	0.00
15	B_3g	1289	1269	0.00
16	B_3g	641	631	0.00
17	B_3u	901	887	1.16
18	B_3u	154	152	55.36

Atom	y (Å)	z (Å)
C1	0.000	1.265
C2	0.000	-1.265
N3	1.198	0.663
N4	-1.198	0.663
N5	-1.198	-0.663
N6	1.198	-0.663
H7	0.000	2.352
H8	0.000	-2.352

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5303	1.3411	1.3411	2.2704	2.2704	1.0866	3.6169
C2	2.5303		2.2704	2.2704	1.3411	1.3411	3.6169	1.0866
N3	1.3411	2.2704		2.3968	2.7394	1.3265	2.0706	3.2445
N4	1.3411	2.2704	2.3968		1.3265	2.7394	2.0706	3.2445
N5	2.2704	1.3411	2.7394	1.3265		2.3968	3.2445	2.0706
N6	2.2704	1.3411	1.3265	2.7394	2.3968		3.2445	2.0706
H7	1.0866	3.6169	2.0706	2.0706	3.2445	3.2445		4.7036
H8	3.6169	1.0866	3.2445	3.2445	2.0706	2.0706	4.7036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.668	C1	N4	N5	116.668
C2	N5	N4	116.668	C2	N6	N3	116.668
N3	C1	N4	126.664	N3	C1	H7	116.668
N4	C1	H7	116.668	N5	C2	N6	126.664
N5	C2	H8	116.668	N6	C2	H8	116.668

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

using model chemistry: B97D3/aug-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	0.004
2	C	0.004
3	N	-0.215
4	N	-0.215
5	N	-0.215
6	N	-0.215
7	H	0.427
8	H	0.427

<r²>	104.646
(<r²>)^1/2	10.230

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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