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	hartrees
Energy at 0K	-294.619871
Energy at 298.15K	-294.625506
Nuclear repulsion energy	216.229565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3411	3097	0.00
2	A_g	1730	1571	0.00
3	A_g	1177	1068	0.00
4	A_g	824	748	0.00
5	A_u	449	408	0.00
6	B_1u	3409	3095	6.03
7	B_1u	1375	1248	74.97
8	B_1u	1194	1085	9.26
9	B_2g	1098	997	0.00
10	B_2g	902	819	0.00
11	B_2u	1635	1485	0.84
12	B_2u	1268	1151	24.53
13	B_2u	889	807	100.07
14	B_3g	1794	1629	0.00
15	B_3g	1430	1298	0.00
16	B_3g	707	642	0.00
17	B_3u	1030	936	1.92
18	B_3u	410	373	55.33

Atom	y (Å)	z (Å)
C1	0.000	1.251
C2	0.000	-1.251
N3	1.172	0.645
N4	-1.172	0.645
N5	-1.172	-0.645
N6	1.172	-0.645
H7	0.000	2.330
H8	0.000	-2.330

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5023	1.3194	1.3194	2.2289	2.2289	1.0791	3.5814
C2	2.5023		2.2289	2.2289	1.3194	1.3194	3.5814	1.0791
N3	1.3194	2.2289		2.3437	2.6751	1.2896	2.0528	3.1975
N4	1.3194	2.2289	2.3437		1.2896	2.6751	2.0528	3.1975
N5	2.2289	1.3194	2.6751	1.2896		2.3437	3.1975	2.0528
N6	2.2289	1.3194	1.2896	2.6751	2.3437		3.1975	2.0528
H7	1.0791	3.5814	2.0528	2.0528	3.1975	3.1975		4.6604
H8	3.5814	1.0791	3.1975	3.1975	2.0528	2.0528	4.6604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.359	C1	N4	N5	117.359
C2	N5	N4	117.359	C2	N6	N3	117.359
N3	C1	N4	125.282	N3	C1	H7	117.359
N4	C1	H7	117.359	N5	C2	N6	125.282
N5	C2	H8	117.359	N6	C2	H8	117.359

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

using model chemistry: HF/cc-pVDZ

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	0.244
2	C	0.244
3	N	-0.163
4	N	-0.163
5	N	-0.163
6	N	-0.163
7	H	0.082
8	H	0.082

<r²>	101.490
(<r²>)^1/2	10.074

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

using model chemistry: HF/cc-pVDZ

States and conformations

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