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	hartrees
Energy at 0K	-296.228021
Energy at 298.15K	-296.233268
HF Energy	-296.228021
Nuclear repulsion energy	213.256119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3113	0.00
2	A_g	1544	1470	0.00
3	A_g	1077	1026	0.00
4	A_g	763	726	0.00
5	A_u	353	336	0.00
6	B_1u	3267	3111	3.75
7	B_1u	1263	1203	59.71
8	B_1u	1107	1054	1.07
9	B_2g	993	945	0.00
10	B_2g	823	784	0.00
11	B_2u	1493	1422	1.28
12	B_2u	1169	1114	11.08
13	B_2u	1010	962	44.33
14	B_3g	1613	1536	0.00
15	B_3g	1331	1268	0.00
16	B_3g	653	622	0.00
17	B_3u	930	886	1.80
18	B_3u	274	261	59.38

Atom	y (Å)	z (Å)
C1	0.000	1.265
C2	0.000	-1.265
N3	1.190	0.651
N4	-1.190	0.651
N5	-1.190	-0.651
N6	1.190	-0.651
H7	0.000	2.345
H8	0.000	-2.345

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5293	1.3394	1.3394	2.2550	2.2550	1.0804	3.6097
C2	2.5293		2.2550	2.2550	1.3394	1.3394	3.6097	1.0804
N3	1.3394	2.2550		2.3808	2.7132	1.3012	2.0708	3.2235
N4	1.3394	2.2550	2.3808		1.3012	2.7132	2.0708	3.2235
N5	2.2550	1.3394	2.7132	1.3012		2.3808	3.2235	2.0708
N6	2.2550	1.3394	1.3012	2.7132	2.3808		3.2235	2.0708
H7	1.0804	3.6097	2.0708	2.0708	3.2235	3.2235		4.6900
H8	3.6097	1.0804	3.2235	3.2235	2.0708	2.0708	4.6900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.287	C1	N4	N5	117.287
C2	N5	N4	117.287	C2	N6	N3	117.287
N3	C1	N4	125.427	N3	C1	H7	117.287
N4	C1	H7	117.287	N5	C2	N6	125.427
N5	C2	H8	117.287	N6	C2	H8	117.287

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

using model chemistry: wB97X-D/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	-0.032
2	C	-0.032
3	N	-0.080
4	N	-0.080
5	N	-0.080
6	N	-0.080
7	H	0.193
8	H	0.193

<r²>	103.917
(<r²>)^1/2	10.194

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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