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	hartrees
Energy at 0K	-2554.452427
Energy at 298.15K	-2554.454967
HF Energy	-2554.452427
Nuclear repulsion energy	314.376012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3153	1.53
2	A₁	3249	3108	5.48
3	A₁	1502	1437	18.50
4	A₁	1401	1340	1.87
5	A₁	1110	1062	3.75
6	A₁	1060	1014	3.42
7	A₁	801	766	21.85
8	A₁	473	453	0.00
9	A₂	951	910	0.00
10	A₂	712	682	0.00
11	A₂	565	541	0.00
12	B₁	919	879	0.23
13	B₁	732	701	146.72
14	B₁	440	421	2.12
15	B₂	3293	3151	0.19
16	B₂	3234	3094	3.89
17	B₂	1594	1525	0.68
18	B₂	1280	1225	18.03
19	B₂	1114	1066	2.31
20	B₂	830	794	1.41
21	B₂	656	627	1.35

Atom	y (Å)	z (Å)
Se1	0.000	0.900
C2	1.275	-0.425
C3	-1.275	-0.425
C4	0.712	-1.665
C5	-0.712	-1.665
H6	2.326	-0.183
H7	-2.326	-0.183
H8	1.303	-2.573
H9	-1.303	-2.573

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8380	1.8380	2.6616	2.6616	2.5657	2.5657	3.7086	3.7086
C2	1.8380		2.5493	1.3618	2.3424	1.0790	3.6089	2.1482	3.3552
C3	1.8380	2.5493		2.3424	1.3618	3.6089	1.0790	3.3552	2.1482
C4	2.6616	1.3618	2.3424		1.4248	2.1911	3.3808	1.0828	2.2102
C5	2.6616	2.3424	1.3618	1.4248		3.3808	2.1911	2.2102	1.0828
H6	2.5657	1.0790	3.6089	2.1911	3.3808		4.6523	2.5997	4.3452
H7	2.5657	3.6089	1.0790	3.3808	2.1911	4.6523		4.3452	2.5997
H8	3.7086	2.1482	3.3552	1.0828	2.2102	2.5997	4.3452		2.6056
H9	3.7086	3.3552	2.1482	2.2102	1.0828	4.3452	2.5997	2.6056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.708	Se1	C2	H6	120.955
Se1	C3	C5	111.708	Se1	C3	H7	120.955
C2	Se1	C3	87.815	C2	C4	C5	114.385
C2	C4	H8	122.572	C3	C5	C4	114.385
C3	C5	H9	122.572	C4	C2	H6	127.337
C4	C5	H9	123.043	C5	C3	H7	127.337
C5	C4	H8	123.043

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B1B95/6-31+G**

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	0.062
2	C	-0.260
3	C	-0.260
4	C	-0.098
5	C	-0.098
6	H	0.173
7	H	0.173
8	H	0.154
9	H	0.154

<r²>	141.396
(<r²>)^1/2	11.891

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)