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	hartrees
Energy at 0K	-294.705604
Energy at 298.15K	-294.711230
HF Energy	-294.705604
Nuclear repulsion energy	217.078707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3386	3069	0.00
2	A_g	1713	1552	0.00
3	A_g	1172	1062	0.00
4	A_g	822	745	0.00
5	A_u	459	416	0.00
6	B_1u	3384	3067	7.70
7	B_1u	1368	1240	79.76
8	B_1u	1194	1082	5.82
9	B_2g	1112	1008	0.00
10	B_2g	909	824	0.00
11	B_2u	1640	1487	1.35
12	B_2u	1266	1147	19.82
13	B_2u	831	753	116.18
14	B_3g	1773	1607	0.00
15	B_3g	1446	1311	0.00
16	B_3g	711	644	0.00
17	B_3u	1043	945	2.41
18	B_3u	408	370	52.08

Atom	y (Å)	z (Å)
C1	0.000	1.245
C2	0.000	-1.245
N3	1.165	0.638
N4	-1.165	0.638
N5	-1.165	-0.638
N6	1.165	-0.638
H7	0.000	2.312
H8	0.000	-2.312

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.4904	1.3140	1.3140	2.2147	2.2147	1.0672	3.5576
C2	2.4904		2.2147	2.2147	1.3140	1.3140	3.5576	1.0672
N3	1.3140	2.2147		2.3307	2.6572	1.2762	2.0399	3.1723
N4	1.3140	2.2147	2.3307		1.2762	2.6572	2.0399	3.1723
N5	2.2147	1.3140	2.6572	1.2762		2.3307	3.1723	2.0399
N6	2.2147	1.3140	1.2762	2.6572	2.3307		3.1723	2.0399
H7	1.0672	3.5576	2.0399	2.0399	3.1723	3.1723		4.6248
H8	3.5576	1.0672	3.1723	3.1723	2.0399	2.0399	4.6248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.518	C1	N4	N5	117.518
C2	N5	N4	117.518	C2	N6	N3	117.518
N3	C1	N4	124.963	N3	C1	H7	117.518
N4	C1	H7	117.518	N5	C2	N6	124.963
N5	C2	H8	117.518	N6	C2	H8	117.518

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

using model chemistry: HF/Def2TZVPP

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	0.223
2	C	0.223
3	N	-0.169
4	N	-0.169
5	N	-0.169
6	N	-0.169
7	H	0.116
8	H	0.116

<r²>	100.936
(<r²>)^1/2	10.047

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

using model chemistry: HF/Def2TZVPP

States and conformations

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