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	hartrees
Energy at 0K	-294.698912
Energy at 298.15K	-294.704528
HF Energy	-294.698912
Nuclear repulsion energy	216.999647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3384	3061	0.00
2	A_g	1710	1547	0.00
3	A_g	1170	1058	0.00
4	A_g	820	742	0.00
5	A_u	460	416	0.00
6	B_1u	3382	3059	6.95
7	B_1u	1365	1235	80.71
8	B_1u	1192	1078	5.71
9	B_2g	1109	1003	0.00
10	B_2g	907	821	0.00
11	B_2u	1637	1481	1.49
12	B_2u	1263	1143	17.88
13	B_2u	826	748	119.55
14	B_3g	1771	1602	0.00
15	B_3g	1442	1305	0.00
16	B_3g	711	643	0.00
17	B_3u	1041	942	2.40
18	B_3u	407	368	51.02

Atom	y (Å)	z (Å)
C1	0.000	1.249
C2	0.000	-1.249
N3	1.167	0.643
N4	-1.167	0.643
N5	-1.167	-0.643
N6	1.167	-0.643
H7	0.000	2.319
H8	0.000	-2.319

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.4983	1.3148	1.3148	2.2228	2.2228	1.0703	3.5686
C2	2.4983		2.2228	2.2228	1.3148	1.3148	3.5686	1.0703
N3	1.3148	2.2228		2.3333	2.6641	1.2857	2.0426	3.1838
N4	1.3148	2.2228	2.3333		1.2857	2.6641	2.0426	3.1838
N5	2.2228	1.3148	2.6641	1.2857		2.3333	3.1838	2.0426
N6	2.2228	1.3148	1.2857	2.6641	2.3333		3.1838	2.0426
H7	1.0703	3.5686	2.0426	2.0426	3.1838	3.1838		4.6389
H8	3.5686	1.0703	3.1838	3.1838	2.0426	2.0426	4.6389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.460	C1	N4	N5	117.460
C2	N5	N4	117.460	C2	N6	N3	117.460
N3	C1	N4	125.080	N3	C1	H7	117.460
N4	C1	H7	117.460	N5	C2	N6	125.080
N5	C2	H8	117.460	N6	C2	H8	117.460

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.666
4	N	-0.666
5	N	-0.666
6	N	-0.666
7	H	1.409
8	H	1.409

<r²>	101.023
(<r²>)^1/2	10.051

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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