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	hartrees
Energy at 0K	-2551.355864
Energy at 298.15K	-2551.358607
HF Energy	-2551.355864
Nuclear repulsion energy	313.476546

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	3426	3092	4.15	233.84	0.23	0.38
2	A₁	3376	3047	10.67	140.84	0.26	0.42
3	A₁	1617	1459	26.93	50.46	0.23	0.38
4	A₁	1507	1360	0.36	4.05	0.36	0.53
5	A₁	1203	1085	4.47	10.15	0.37	0.54
6	A₁	1089	983	0.76	7.63	0.18	0.31
7	A₁	813	734	28.19	12.60	0.16	0.28
8	A₁	489	441	0.67	6.69	0.30	0.47
9	A₂	1078	973	0.00	2.16	0.75	0.86
10	A₂	812	733	0.00	4.44	0.75	0.86
11	A₂	599	541	0.00	0.06	0.75	0.86
12	B₁	1053	951	0.71	0.00	0.75	0.86
13	B₁	808	729	123.04	1.45	0.75	0.86
14	B₁	429	387	0.89	3.19	0.75	0.86
15	B₂	3423	3090	3.79	0.50	0.75	0.86
16	B₂	3361	3033	7.51	92.54	0.75	0.86
17	B₂	1745	1575	0.02	0.58	0.75	0.86
18	B₂	1397	1261	19.57	1.17	0.75	0.86
19	B₂	1206	1088	0.18	8.18	0.75	0.86
20	B₂	899	811	2.13	0.17	0.75	0.86
21	B₂	671	606	0.18	5.14	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.904
C2	1.281	-0.440
C3	-1.281	-0.440
C4	0.721	-1.659
C5	-0.721	-1.659
H6	2.328	-0.216
H7	-2.328	-0.216
H8	1.298	-2.565
H9	-1.298	-2.565

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8568	1.8568	2.6621	2.6621	2.5838	2.5838	3.7043	3.7043
C2	1.8568		2.5626	1.3415	2.3438	1.0707	3.6165	2.1257	3.3421
C3	1.8568	2.5626		2.3438	1.3415	3.6165	1.0707	3.3421	2.1257
C4	2.6621	1.3415	2.3438		1.4415	2.1598	3.3731	1.0748	2.2128
C5	2.6621	2.3438	1.3415	1.4415		3.3731	2.1598	2.2128	1.0748
H6	2.5838	1.0707	3.6165	2.1598	3.3731		4.6566	2.5654	4.3206
H7	2.5838	3.6165	1.0707	3.3731	2.1598	4.6566		4.3206	2.5654
H8	3.7043	2.1257	3.3421	1.0748	2.2128	2.5654	4.3206		2.5954
H9	3.7043	3.3421	2.1257	2.2128	1.0748	4.3206	2.5654	2.5954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.669	Se1	C2	H6	121.574
Se1	C3	C5	111.669	Se1	C3	H7	121.574
C2	Se1	C3	87.267	C2	C4	C5	114.698
C2	C4	H8	122.838	C3	C5	C4	114.698
C3	C5	H9	122.838	C4	C2	H6	126.757
C4	C5	H9	122.464	C5	C3	H7	126.757
C5	C4	H8	122.464

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HF/6-31G**

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	Se	0.087
2	C	-0.245
3	C	-0.245
4	C	-0.125
5	C	-0.125
6	H	0.173
7	H	0.173
8	H	0.154
9	H	0.154

<r²>	141.738
(<r²>)^1/2	11.905

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)