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	hartrees
Energy at 0K	-2553.593864
Energy at 298.15K	-2553.596575
HF Energy	-2553.593864
Nuclear repulsion energy	312.528388

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	3408	3083	5.08	242.49	0.24	0.39
2	A₁	3365	3043	15.97	143.90	0.31	0.48
3	A₁	1604	1450	28.41	54.94	0.18	0.31
4	A₁	1500	1357	0.57	3.68	0.24	0.38
5	A₁	1200	1085	4.51	10.25	0.29	0.45
6	A₁	1080	977	0.92	8.75	0.21	0.35
7	A₁	812	735	29.04	13.24	0.19	0.31
8	A₁	491	444	0.44	6.30	0.33	0.49
9	A₂	1045	945	0.00	2.13	0.75	0.86
10	A₂	791	715	0.00	1.54	0.75	0.86
11	A₂	585	530	0.00	0.16	0.75	0.86
12	B₁	1027	929	0.20	0.46	0.75	0.86
13	B₁	786	711	149.72	0.40	0.75	0.86
14	B₁	424	383	1.13	2.65	0.75	0.86
15	B₂	3406	3080	8.71	0.16	0.75	0.86
16	B₂	3349	3029	7.50	96.63	0.75	0.86
17	B₂	1732	1567	0.00	1.03	0.75	0.86
18	B₂	1393	1260	19.82	1.43	0.75	0.86
19	B₂	1205	1090	0.60	6.37	0.75	0.86
20	B₂	900	814	2.25	0.28	0.75	0.86
21	B₂	671	607	0.46	5.51	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.909
C2	1.284	-0.446
C3	-1.284	-0.446
C4	0.722	-1.663
C5	-0.722	-1.663
H6	2.330	-0.220
H7	-2.330	-0.220
H8	1.298	-2.570
H9	-1.298	-2.570

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8665	1.8665	2.6710	2.6710	2.5895	2.5895	3.7130	3.7130
C2	1.8665		2.5673	1.3400	2.3455	1.0710	3.6212	2.1237	3.3429
C3	1.8665	2.5673		2.3455	1.3400	3.6212	1.0710	3.3429	2.1237
C4	2.6710	1.3400	2.3455		1.4435	2.1609	3.3760	1.0747	2.2142
C5	2.6710	2.3455	1.3400	1.4435		3.3760	2.1609	2.2142	1.0747
H6	2.5895	1.0710	3.6212	2.1609	3.3760		4.6609	2.5666	4.3230
H7	2.5895	3.6212	1.0710	3.3760	2.1609	4.6609		4.3230	2.5666
H8	3.7130	2.1237	3.3429	1.0747	2.2142	2.5666	4.3230		2.5963
H9	3.7130	3.3429	2.1237	2.2142	1.0747	4.3230	2.5666	2.5963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.761	Se1	C2	H6	121.256
Se1	C3	C5	111.761	Se1	C3	H7	121.256
C2	Se1	C3	86.898	C2	C4	C5	114.790
C2	C4	H8	122.776	C3	C5	C4	114.790
C3	C5	H9	122.776	C4	C2	H6	126.983
C4	C5	H9	122.434	C5	C3	H7	126.983
C5	C4	H8	122.434

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	0.199
2	C	-0.356
3	C	-0.356
4	C	-0.224
5	C	-0.224
6	H	0.254
7	H	0.254
8	H	0.226
9	H	0.226

<r²>	142.699
(<r²>)^1/2	11.946

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)