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	hartrees
Energy at 0K	-2553.601879
Energy at 298.15K	-2553.604609
HF Energy	-2553.601879
Nuclear repulsion energy	312.637400

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	3395	3084	4.53	241.13	0.24	0.39
2	A₁	3350	3043	9.75	145.35	0.31	0.47
3	A₁	1599	1453	29.14	56.89	0.18	0.31
4	A₁	1492	1356	0.39	3.82	0.25	0.40
5	A₁	1193	1084	4.17	10.11	0.30	0.46
6	A₁	1078	979	0.98	8.93	0.21	0.35
7	A₁	813	738	29.29	13.31	0.18	0.31
8	A₁	491	446	0.45	6.34	0.33	0.49
9	A₂	1051	955	0.00	2.02	0.75	0.86
10	A₂	795	722	0.00	1.40	0.75	0.86
11	A₂	587	533	0.00	0.19	0.75	0.86
12	B₁	1033	938	0.18	0.53	0.75	0.86
13	B₁	788	716	143.77	0.39	0.75	0.86
14	B₁	425	386	1.02	2.57	0.75	0.86
15	B₂	3392	3082	3.49	0.17	0.75	0.86
16	B₂	3335	3030	6.56	95.40	0.75	0.86
17	B₂	1727	1569	0.00	1.04	0.75	0.86
18	B₂	1384	1258	19.63	1.54	0.75	0.86
19	B₂	1199	1089	0.57	6.50	0.75	0.86
20	B₂	899	817	2.33	0.29	0.75	0.86
21	B₂	672	610	0.46	5.47	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.908
C2	1.284	-0.446
C3	-1.284	-0.446
C4	0.722	-1.662
C5	-0.722	-1.662
H6	2.330	-0.218
H7	-2.330	-0.218
H8	1.298	-2.569
H9	-1.298	-2.569

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8656	1.8656	2.6698	2.6698	2.5879	2.5879	3.7119	3.7119
C2	1.8656		2.5671	1.3401	2.3454	1.0710	3.6208	2.1238	3.3428
C3	1.8656	2.5671		2.3454	1.3401	3.6208	1.0710	3.3428	2.1238
C4	2.6698	1.3401	2.3454		1.4432	2.1618	3.3763	1.0747	2.2139
C5	2.6698	2.3454	1.3401	1.4432		3.3763	2.1618	2.2139	1.0747
H6	2.5879	1.0710	3.6208	2.1618	3.3763		4.6602	2.5680	4.3235
H7	2.5879	3.6208	1.0710	3.3763	2.1618	4.6602		4.3235	2.5680
H8	3.7119	2.1238	3.3428	1.0747	2.2139	2.5680	4.3235		2.5959
H9	3.7119	3.3428	2.1238	2.2139	1.0747	4.3235	2.5680	2.5959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.733	Se1	C2	H6	121.196
Se1	C3	C5	111.733	Se1	C3	H7	121.196
C2	Se1	C3	86.948	C2	C4	C5	114.793
C2	C4	H8	122.775	C3	C5	C4	114.793
C3	C5	H9	122.775	C4	C2	H6	127.070
C4	C5	H9	122.432	C5	C3	H7	127.070
C5	C4	H8	122.432

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HF/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	Se	0.171
2	C	-0.222
3	C	-0.222
4	C	-0.109
5	C	-0.109
6	H	0.136
7	H	0.136
8	H	0.109
9	H	0.109

<r²>	142.616
(<r²>)^1/2	11.942

All results from a given calculation for C4H4Se (selenophene)

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

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)