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	hartrees
Energy at 0K	-2553.671514
Energy at 298.15K	-2553.674248
HF Energy	-2553.671514
Nuclear repulsion energy	313.399264

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	3394	3076	3.49	235.20	0.22	0.36
2	A₁	3348	3034	8.69	142.00	0.27	0.42
3	A₁	1588	1440	28.18	66.74	0.14	0.24
4	A₁	1495	1355	0.54	5.26	0.19	0.31
5	A₁	1194	1082	3.99	11.68	0.19	0.32
6	A₁	1077	976	0.97	10.53	0.16	0.27
7	A₁	815	739	27.31	14.62	0.11	0.19
8	A₁	491	445	0.21	6.14	0.27	0.43
9	A₂	1058	959	0.00	1.91	0.75	0.86
10	A₂	798	723	0.00	0.02	0.75	0.86
11	A₂	589	534	0.00	0.48	0.75	0.86
12	B₁	1040	943	0.10	0.28	0.75	0.86
13	B₁	791	717	140.00	0.00	0.75	0.86
14	B₁	428	388	0.79	1.15	0.75	0.86
15	B₂	3391	3074	1.97	0.26	0.75	0.86
16	B₂	3333	3021	5.55	86.08	0.75	0.86
17	B₂	1720	1559	0.08	0.54	0.75	0.86
18	B₂	1391	1261	17.85	1.35	0.75	0.86
19	B₂	1200	1088	0.37	5.87	0.75	0.86
20	B₂	898	814	2.34	0.23	0.75	0.86
21	B₂	677	613	0.44	5.09	0.75	0.86

Atom	y (Å)	z (Å)
Se1	0.000	0.905
C2	1.281	-0.443
C3	-1.281	-0.443
C4	0.720	-1.658
C5	-0.720	-1.658
H6	2.326	-0.220
H7	-2.326	-0.220
H8	1.295	-2.564
H9	-1.295	-2.564

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8603	1.8603	2.6627	2.6627	2.5844	2.5844	3.7029	3.7029
C2	1.8603		2.5623	1.3381	2.3410	1.0689	3.6145	2.1203	3.3365
C3	1.8603	2.5623		2.3410	1.3381	3.6145	1.0689	3.3365	2.1203
C4	2.6627	1.3381	2.3410		1.4400	2.1561	3.3688	1.0727	2.2092
C5	2.6627	2.3410	1.3381	1.4400		3.3688	2.1561	2.2092	1.0727
H6	2.5844	1.0689	3.6145	2.1561	3.3688		4.6529	2.5605	4.3137
H7	2.5844	3.6145	1.0689	3.3688	2.1561	4.6529		4.3137	2.5605
H8	3.7029	2.1203	3.3365	1.0727	2.2092	2.5605	4.3137		2.5901
H9	3.7029	3.3365	2.1203	2.2092	1.0727	4.3137	2.5605	2.5901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.677	Se1	C2	H6	121.466
Se1	C3	C5	111.677	Se1	C3	H7	121.466
C2	Se1	C3	87.054	C2	C4	C5	114.796
C2	C4	H8	122.789	C3	C5	C4	114.796
C3	C5	H9	122.789	C4	C2	H6	126.857
C4	C5	H9	122.415	C5	C3	H7	126.857
C5	C4	H8	122.415

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: HF/Def2TZVPP

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	0.198
2	C	-0.131
3	C	-0.131
4	C	-0.151
5	C	-0.151
6	H	0.093
7	H	0.093
8	H	0.090
9	H	0.090

<r²>	142.125
(<r²>)^1/2	11.922

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)