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	hartrees
Energy at 0K	-296.413032
Energy at 298.15K	-296.418213
HF Energy	-296.413032
Nuclear repulsion energy	213.153628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3100	0.00
2	A_g	1467	1417	0.00
3	A_g	1045	1009	0.00
4	A_g	760	734	0.00
5	A_u	341	329	0.00
6	B_1u	3209	3098	5.45
7	B_1u	1233	1191	58.28
8	B_1u	1097	1059	0.09
9	B_2g	953	920	0.00
10	B_2g	795	767	0.00
11	B_2u	1482	1431	2.53
12	B_2u	1150	1110	12.01
13	B_2u	950	917	34.73
14	B_3g	1554	1500	0.00
15	B_3g	1336	1290	0.00
16	B_3g	653	630	0.00
17	B_3u	923	891	1.28
18	B_3u	258	249	58.54

Atom	y (Å)	z (Å)
C1	0.000	1.263
C2	0.000	-1.263
N3	1.190	0.660
N4	-1.190	0.660
N5	-1.190	-0.660
N6	1.190	-0.660
H7	0.000	2.345
H8	0.000	-2.345

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5256	1.3341	1.3341	2.2611	2.2611	1.0822	3.6078
C2	2.5256		2.2611	2.2611	1.3341	1.3341	3.6078	1.0822
N3	1.3341	2.2611		2.3800	2.7214	1.3196	2.0630	3.2319
N4	1.3341	2.2611	2.3800		1.3196	2.7214	2.0630	3.2319
N5	2.2611	1.3341	2.7214	1.3196		2.3800	3.2319	2.0630
N6	2.2611	1.3341	1.3196	2.7214	2.3800		3.2319	2.0630
H7	1.0822	3.6078	2.0630	2.0630	3.2319	3.2319		4.6900
H8	3.6078	1.0822	3.2319	3.2319	2.0630	2.0630	4.6900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.872	C1	N4	N5	116.872
C2	N5	N4	116.872	C2	N6	N3	116.872
N3	C1	N4	126.255	N3	C1	H7	116.872
N4	C1	H7	116.872	N5	C2	N6	126.255
N5	C2	H8	116.872	N6	C2	H8	116.872

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

using model chemistry: B3LYP/TZVP

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	-0.086
2	C	-0.086
3	N	-0.035
4	N	-0.035
5	N	-0.035
6	N	-0.035
7	H	0.155
8	H	0.155

<r²>	104.070
(<r²>)^1/2	10.201

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

using model chemistry: B3LYP/TZVP

States and conformations

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