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	hartrees
Energy at 0K	-2554.772759
Energy at 298.15K	-2554.767498
HF Energy	-2551.334421
Nuclear repulsion energy	313.503181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3425	3425	4.33	237.41	0.23	0.37
2	A₁	3378	3378	11.82	136.40	0.28	0.44
3	A₁	1615	1615	26.44	49.60	0.22	0.37
4	A₁	1502	1502	0.30	4.05	0.38	0.55
5	A₁	1195	1195	4.16	9.83	0.38	0.55
6	A₁	1087	1087	0.85	7.68	0.17	0.29
7	A₁	815	815	27.73	12.64	0.16	0.27
8	A₁	490	490	0.51	6.42	0.30	0.46
9	A₂	1067	1067	0.00	1.97	0.75	0.86
10	A₂	804	804	0.00	3.88	0.75	0.86
11	A₂	596	596	0.00	0.05	0.75	0.86
12	B₁	1043	1043	0.71	0.00	0.75	0.86
13	B₁	804	804	118.71	1.27	0.75	0.86
14	B₁	427	427	0.89	2.99	0.75	0.86
15	B₂	3422	3422	4.62	0.36	0.75	0.86
16	B₂	3362	3362	7.38	93.66	0.75	0.86
17	B₂	1743	1743	0.02	0.63	0.75	0.86
18	B₂	1390	1390	19.11	1.21	0.75	0.86
19	B₂	1199	1199	0.15	7.80	0.75	0.86
20	B₂	890	890	2.14	0.14	0.75	0.86
21	B₂	677	677	0.21	5.14	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.903
C2	1.283	-0.437
C3	-1.283	-0.437
C4	0.722	-1.658
C5	-0.722	-1.658
H6	2.332	-0.211
H7	-2.332	-0.211
H8	1.300	-2.567
H9	-1.300	-2.567

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8549	1.8549	2.6604	2.6604	2.5846	2.5846	3.7049	3.7049
C2	1.8549		2.5652	1.3433	2.3469	1.0734	3.6217	2.1294	3.3473
C3	1.8549	2.5652		2.3469	1.3433	3.6217	1.0734	3.3473	2.1294
C4	2.6604	1.3433	2.3469		1.4437	2.1644	3.3791	1.0771	2.2167
C5	2.6604	2.3469	1.3433	1.4437		3.3791	2.1644	2.2167	1.0771
H6	2.5846	1.0734	3.6217	2.1644	3.3791		4.6641	2.5713	4.3288
H7	2.5846	3.6217	1.0734	3.3791	2.1644	4.6641		4.3288	2.5713
H8	3.7049	2.1294	3.3473	1.0771	2.2167	2.5713	4.3288		2.6001
H9	3.7049	3.3473	2.1294	2.2167	1.0771	4.3288	2.5713	2.6001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.578	Se1	C2	H6	121.608
Se1	C3	C5	111.578	Se1	C3	H7	121.608
C2	Se1	C3	87.495	C2	C4	C5	114.674
C2	C4	H8	122.859	C3	C5	C4	114.674
C3	C5	H9	122.859	C4	C2	H6	126.814
C4	C5	H9	122.467	C5	C3	H7	126.814
C5	C4	H8	122.467

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: CBS-Q

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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All results from a given calculation for C4H4Se (selenophene)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)