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	hartrees
Energy at 0K	-294.653987
Energy at 298.15K	-294.659600
Nuclear repulsion energy	216.668376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3419	3092	0.00
2	A_g	1723	1558	0.00
3	A_g	1170	1058	0.00
4	A_g	826	747	0.00
5	A_u	449	406	0.00
6	B_1u	3417	3090	12.35
7	B_1u	1370	1239	76.68
8	B_1u	1195	1081	6.24
9	B_2g	1093	989	0.00
10	B_2g	900	814	0.00
11	B_2u	1643	1486	1.00
12	B_2u	1270	1148	25.28
13	B_2u	849	768	103.91
14	B_3g	1784	1614	0.00
15	B_3g	1444	1306	0.00
16	B_3g	706	639	0.00
17	B_3u	1028	930	1.98
18	B_3u	411	372	57.34

Atom	y (Å)	z (Å)
C1	0.000	1.251
C2	0.000	-1.251
N3	1.169	0.644
N4	-1.169	0.644
N5	-1.169	-0.644
N6	1.169	-0.644
H7	0.000	2.322
H8	0.000	-2.322

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5010	1.3166	1.3166	2.2261	2.2261	1.0713	3.5724
C2	2.5010		2.2261	2.2261	1.3166	1.3166	3.5724	1.0713
N3	1.3166	2.2261		2.3372	2.6687	1.2883	2.0446	3.1879
N4	1.3166	2.2261	2.3372		1.2883	2.6687	2.0446	3.1879
N5	2.2261	1.3166	2.6687	1.2883		2.3372	3.1879	2.0446
N6	2.2261	1.3166	1.2883	2.6687	2.3372		3.1879	2.0446
H7	1.0713	3.5724	2.0446	2.0446	3.1879	3.1879		4.6437
H8	3.5724	1.0713	3.1879	3.1879	2.0446	2.0446	4.6437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.424	C1	N4	N5	117.424
C2	N5	N4	117.424	C2	N6	N3	117.424
N3	C1	N4	125.151	N3	C1	H7	117.424
N4	C1	H7	117.424	N5	C2	N6	125.151
N5	C2	H8	117.424	N6	C2	H8	117.424

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

using model chemistry: HF/6-311G*

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	0.076
2	C	0.076
3	N	-0.176
4	N	-0.176
5	N	-0.176
6	N	-0.176
7	H	0.276
8	H	0.276

<r²>	101.311
(<r²>)^1/2	10.065

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

using model chemistry: HF/6-311G*

States and conformations

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