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	hartrees
Energy at 0K	-2544.296611
Energy at 298.15K	-2544.299089
HF Energy	-2544.296611
Nuclear repulsion energy	309.712032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3151	3.40
2	A₁	3221	3110	5.58
3	A₁	1440	1391	13.39
4	A₁	1389	1341	2.59
5	A₁	1138	1099	3.54
6	A₁	1030	994	2.07
7	A₁	781	754	20.83
8	A₁	472	456	0.04
9	A₂	943	911	0.00
10	A₂	706	682	0.00
11	A₂	560	541	0.00
12	B₁	908	877	0.02
13	B₁	726	701	151.26
14	B₁	405	391	2.93
15	B₂	3259	3147	2.45
16	B₂	3205	3095	4.06
17	B₂	1547	1494	0.04
18	B₂	1303	1258	22.54
19	B₂	1131	1092	1.49
20	B₂	857	828	0.91
21	B₂	641	619	0.56

Atom	y (Å)	z (Å)
Se1	0.000	0.917
C2	1.295	-0.443
C3	-1.295	-0.443
C4	0.719	-1.687
C5	-0.719	-1.687
H6	2.349	-0.204
H7	-2.349	-0.204
H8	1.303	-2.600
H9	-1.303	-2.600

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8777	1.8777	2.7010	2.7010	2.6025	2.6025	3.7504	3.7504
C2	1.8777		2.5893	1.3700	2.3670	1.0808	3.6511	2.1567	3.3764
C3	1.8777	2.5893		2.3670	1.3700	3.6511	1.0808	3.3764	2.1567
C4	2.7010	1.3700	2.3670		1.4389	2.2027	3.4075	1.0839	2.2193
C5	2.7010	2.3670	1.3700	1.4389		3.4075	2.2027	2.2193	1.0839
H6	2.6025	1.0808	3.6511	2.2027	3.4075		4.6973	2.6139	4.3675
H7	2.6025	3.6511	1.0808	3.4075	2.2027	4.6973		4.3675	2.6139
H8	3.7504	2.1567	3.3764	1.0839	2.2193	2.6139	4.3675		2.6063
H9	3.7504	3.3764	2.1567	2.2193	1.0839	4.3675	2.6139	2.6063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.588	Se1	C2	H6	120.811
Se1	C3	C5	111.588	Se1	C3	H7	120.811
C2	Se1	C3	87.177	C2	C4	C5	114.824
C2	C4	H8	122.594	C3	C5	C4	114.824
C3	C5	H9	122.594	C4	C2	H6	127.601
C4	C5	H9	122.582	C5	C3	H7	127.601
C5	C4	H8	122.582

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: TPSSh/3-21G*

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	0.246
2	C	-0.342
3	C	-0.342
4	C	-0.227
5	C	-0.227
6	H	0.229
7	H	0.229
8	H	0.217
9	H	0.217

<r²>	144.383
(<r²>)^1/2	12.016

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)