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	hartrees
Energy at 0K	-2555.899048
Energy at 298.15K	-2555.901377
HF Energy	-2555.899048
Nuclear repulsion energy	310.620805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3156	1.35
2	A₁	3127	3106	6.00
3	A₁	1432	1422	13.30
4	A₁	1332	1323	2.45
5	A₁	1065	1057	1.62
6	A₁	1016	1009	3.62
7	A₁	756	751	17.14
8	A₁	451	448	0.00
9	A₂	884	878	0.00
10	A₂	654	650	0.00
11	A₂	540	536	0.00
12	B₁	842	836	0.19
13	B₁	684	679	119.10
14	B₁	395	392	2.49
15	B₂	3176	3154	0.34
16	B₂	3113	3092	3.45
17	B₂	1513	1503	0.50
18	B₂	1223	1215	19.59
19	B₂	1065	1058	1.30
20	B₂	811	805	0.83
21	B₂	620	616	1.03

Atom	y (Å)	z (Å)
Se1	0.000	0.913
C2	1.292	-0.441
C3	-1.292	-0.441
C4	0.714	-1.681
C5	-0.714	-1.681
H6	2.349	-0.195
H7	-2.349	-0.195
H8	1.305	-2.597
H9	-1.305	-2.597

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8710	1.8710	2.6905	2.6905	2.5972	2.5972	3.7450	3.7450
C2	1.8710		2.5834	1.3683	2.3585	1.0856	3.6491	2.1569	3.3753
C3	1.8710	2.5834		2.3585	1.3683	3.6491	1.0856	3.3753	2.1569
C4	2.6905	1.3683	2.3585		1.4285	2.2095	3.4049	1.0901	2.2171
C5	2.6905	2.3585	1.3683	1.4285		3.4049	2.2095	2.2171	1.0901
H6	2.5972	1.0856	3.6491	2.2095	3.4049		4.6983	2.6198	4.3729
H7	2.5972	3.6491	1.0856	3.4049	2.2095	4.6983		4.3729	2.6198
H8	3.7450	2.1569	3.3753	1.0901	2.2171	2.6198	4.3729		2.6092
H9	3.7450	3.3753	2.1569	2.2171	1.0901	4.3729	2.6198	2.6092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.375	Se1	C2	H6	120.575
Se1	C3	C5	111.375	Se1	C3	H7	120.575
C2	Se1	C3	87.322	C2	C4	C5	114.964
C2	C4	H8	122.244	C3	C5	C4	114.964
C3	C5	H9	122.244	C4	C2	H6	128.049
C4	C5	H9	122.792	C5	C3	H7	128.049
C5	C4	H8	122.792

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.220
2	C	-0.216
3	C	-0.216
4	C	-0.107
5	C	-0.107
6	H	0.106
7	H	0.106
8	H	0.108
9	H	0.108

<r²>	144.040
(<r²>)^1/2	12.002

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)