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	hartrees
Energy at 0K	-296.310867
Energy at 298.15K	-296.316104
Nuclear repulsion energy	213.854460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3091	0.00
2	A_g	1523	1457	0.00
3	A_g	1072	1026	0.00
4	A_g	764	731	0.00
5	A_u	343	328	0.00
6	B_1u	3230	3090	6.25
7	B_1u	1255	1201	60.14
8	B_1u	1107	1059	2.05
9	B_2g	1003	959	0.00
10	B_2g	838	802	0.00
11	B_2u	1493	1428	2.25
12	B_2u	1172	1121	13.89
13	B_2u	1016	972	38.60
14	B_3g	1599	1529	0.00
15	B_3g	1333	1276	0.00
16	B_3g	650	622	0.00
17	B_3u	938	898	1.65
18	B_3u	259	248	58.71

Atom	y (Å)	z (Å)
C1	0.000	1.257
C2	0.000	-1.257
N3	1.187	0.656
N4	-1.187	0.656
N5	-1.187	-0.656
N6	1.187	-0.656
H7	0.000	2.340
H8	0.000	-2.340

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5142	1.3307	1.3307	2.2519	2.2519	1.0830	3.5972
C2	2.5142		2.2519	2.2519	1.3307	1.3307	3.5972	1.0830
N3	1.3307	2.2519		2.3747	2.7133	1.3126	2.0603	3.2231
N4	1.3307	2.2519	2.3747		1.3126	2.7133	2.0603	3.2231
N5	2.2519	1.3307	2.7133	1.3126		2.3747	3.2231	2.0603
N6	2.2519	1.3307	1.3126	2.7133	2.3747		3.2231	2.0603
H7	1.0830	3.5972	2.0603	2.0603	3.2231	3.2231		4.6802
H8	3.5972	1.0830	3.2231	3.2231	2.0603	2.0603	4.6802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.840	C1	N4	N5	116.840
C2	N5	N4	116.840	C2	N6	N3	116.840
N3	C1	N4	126.319	N3	C1	H7	116.840
N4	C1	H7	116.840	N5	C2	N6	126.319
N5	C2	H8	116.840	N6	C2	H8	116.840

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

using model chemistry: mPW1PW91/6-311G**

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	0.148
2	C	0.148
3	N	-0.155
4	N	-0.155
5	N	-0.155
6	N	-0.155
7	H	0.162
8	H	0.162

<r²>	103.117
(<r²>)^1/2	10.155

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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