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	hartrees
Energy at 0K	-50.756289
Energy at 298.15K	-50.761860
Nuclear repulsion energy	108.979502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3458	3105	0.00
2	A_g	1735	1558	0.00
3	A_g	1163	1044	0.00
4	A_g	808	726	0.00
5	A_u	440	395	0.00
6	B_1u	3453	3101	15.69
7	B_1u	1356	1218	73.73
8	B_1u	1171	1052	4.26
9	B_2g	1095	983	0.00
10	B_2g	883	793	0.00
11	B_2u	1631	1465	0.00
12	B_2u	1270	1140	27.31
13	B_2u	897	805	117.58
14	B_3g	1775	1594	0.00
15	B_3g	1433	1287	0.00
16	B_3g	692	622	0.00
17	B_3u	1027	922	2.53
18	B_3u	403	362	56.29

Atom	y (Å)	z (Å)
C1	0.000	1.259
C2	0.000	-1.259
N3	1.183	0.651
N4	-1.183	0.651
N5	-1.183	-0.651
N6	1.183	-0.651
H7	0.000	2.336
H8	0.000	-2.336

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5179	1.3302	1.3302	2.2469	2.2469	1.0770	3.5948
C2	2.5179		2.2469	2.2469	1.3302	1.3302	3.5948	1.0770
N3	1.3302	2.2469		2.3665	2.7011	1.3023	2.0588	3.2129
N4	1.3302	2.2469	2.3665		1.3023	2.7011	2.0588	3.2129
N5	2.2469	1.3302	2.7011	1.3023		2.3665	3.2129	2.0588
N6	2.2469	1.3302	1.3023	2.7011	2.3665		3.2129	2.0588
H7	1.0770	3.5948	2.0588	2.0588	3.2129	3.2129		4.6718
H8	3.5948	1.0770	3.2129	3.2129	2.0588	2.0588	4.6718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.188	C1	N4	N5	117.188
C2	N5	N4	117.188	C2	N6	N3	117.188
N3	C1	N4	125.623	N3	C1	H7	117.188
N4	C1	H7	117.188	N5	C2	N6	125.623
N5	C2	H8	117.188	N6	C2	H8	117.188

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

using model chemistry: HF/CEP-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	-0.433
2	C	-0.433
3	N	0.091
4	N	0.091
5	N	0.091
6	N	0.091
7	H	0.251
8	H	0.251

<r²>	82.076
(<r²>)^1/2	9.060

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

using model chemistry: HF/CEP-31G*

States and conformations

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