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	hartrees
Energy at 0K	-2554.192356
Energy at 298.15K	-2554.194792
HF Energy	-2554.192356
Nuclear repulsion energy	311.194096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3139	1.86
2	A₁	3214	3088	8.59
3	A₁	1483	1425	15.69
4	A₁	1387	1333	2.33
5	A₁	1110	1066	2.93
6	A₁	1042	1001	1.98
7	A₁	763	733	19.24
8	A₁	457	439	0.24
9	A₂	947	910	0.00
10	A₂	699	672	0.00
11	A₂	563	541	0.00
12	B₁	903	868	0.14
13	B₁	728	699	99.34
14	B₁	405	389	1.99
15	B₂	3265	3137	1.39
16	B₂	3200	3074	5.39
17	B₂	1583	1520	0.13
18	B₂	1276	1226	20.40
19	B₂	1110	1066	0.46
20	B₂	835	802	1.03
21	B₂	619	594	0.40

Atom	y (Å)	z (Å)
Se1	0.000	0.911
C2	1.290	-0.439
C3	-1.290	-0.439
C4	0.716	-1.676
C5	-0.716	-1.676
H6	2.344	-0.203
H7	-2.344	-0.203
H8	1.301	-2.590
H9	-1.301	-2.590

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8678	1.8678	2.6849	2.6849	2.5955	2.5955	3.7355	3.7355
C2	1.8678		2.5803	1.3635	2.3572	1.0806	3.6423	2.1510	3.3678
C3	1.8678	2.5803		2.3572	1.3635	3.6423	1.0806	3.3678	2.1510
C4	2.6849	1.3635	2.3572		1.4329	2.1961	3.3972	1.0851	2.2151
C5	2.6849	2.3572	1.3635	1.4329		3.3972	2.1961	2.2151	1.0851
H6	2.5955	1.0806	3.6423	2.1961	3.3972		4.6888	2.6058	4.3582
H7	2.5955	3.6423	1.0806	3.3972	2.1961	4.6888		4.3582	2.6058
H8	3.7355	2.1510	3.3678	1.0851	2.2151	2.6058	4.3582		2.6027
H9	3.7355	3.3678	2.1510	2.2151	1.0851	4.3582	2.6058	2.6027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.428	Se1	C2	H6	121.023
Se1	C3	C5	111.428	Se1	C3	H7	121.023
C2	Se1	C3	87.378	C2	C4	C5	114.883
C2	C4	H8	122.500	C3	C5	C4	114.883
C3	C5	H9	122.500	C4	C2	H6	127.549
C4	C5	H9	122.617	C5	C3	H7	127.549
C5	C4	H8	122.617

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: B3LYPultrafine/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	0.081
2	C	-0.189
3	C	-0.189
4	C	-0.064
5	C	-0.064
6	H	0.119
7	H	0.119
8	H	0.093
9	H	0.093

<r²>	143.203
(<r²>)^1/2	11.967

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)