CCCBDB calculation results Page

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-553.858274
Energy at 298.15K	-553.863757
HF Energy	-553.622923
Nuclear repulsion energy	201.563739

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3133	6.51
2	A	3291	3130	5.01
3	A	3223	3065	4.65
4	A	3210	3052	6.05
5	A	3200	3043	0.98
6	A	3193	3037	1.95
7	A	1664	1583	41.08
8	A	1653	1572	37.40
9	A	1444	1373	6.38
10	A	1439	1368	8.11
11	A	1322	1257	1.69
12	A	1312	1248	8.38
13	A	1075	1022	10.49
14	A	1048	997	11.86
15	A	1004	955	27.16
16	A	993	944	40.10
17	A	933	887	37.25
18	A	894	850	47.43
19	A	749	713	13.04
20	A	700	666	5.10
21	A	634	603	18.04
22	A	608	578	16.90
23	A	465	442	0.55
24	A	371	353	0.66
25	A	224	213	1.06
26	A	148	140	3.80
27	A	92	88	1.49

Unscaled Zero Point Vibrational Energy (zpe) 19091.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18156.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-31+G**

A	B	C
0.25810	0.09251	0.07090

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.018	-0.980	0.008
C2	1.083	0.382	0.365
C3	-1.565	-0.202	-0.030
C4	2.273	0.553	-0.222
C5	-1.839	1.106	-0.126
H6	0.746	1.035	1.164
H7	-2.366	-0.931	0.039
H8	2.939	1.340	0.110
H9	2.613	-0.087	-1.027
H10	-1.068	1.859	-0.222
H11	-2.868	1.442	-0.116

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7659	1.7648	2.7367	2.7963	2.4350	2.3846	3.7316	2.9327	3.0488	3.7697
C2	1.7659		2.7410	1.3383	3.0503	1.0857	3.7049	2.1040	2.1211	2.6748	4.1189
C3	1.7648	2.7410		3.9172	1.3400	2.8807	1.0847	4.7632	4.2970	2.1294	2.0992
C4	2.7367	1.3383	3.9172		4.1506	2.1188	4.8777	1.0830	1.0829	3.5877	5.2187
C5	2.7963	3.0503	1.3400	4.1506		2.8896	2.1108	4.7895	4.6960	1.0821	1.0823
H6	2.4350	1.0857	2.8807	2.1188	2.8896		3.8489	2.4527	3.0900	2.4269	3.8550
H7	2.3846	3.7049	1.0847	4.8777	2.1108	3.8489		5.7709	5.1608	3.0886	2.4307
H8	3.7316	2.1040	4.7632	1.0830	4.7895	2.4527	5.7709		1.8535	4.0541	5.8121
H9	2.9327	2.1211	4.2970	1.0829	4.6960	3.0900	5.1608	1.8535		4.2405	5.7622
H10	3.0488	2.6748	2.1294	3.5877	1.0821	2.4269	3.0886	4.0541	4.2405		1.8507
H11	3.7697	4.1189	2.0992	5.2187	1.0823	3.8550	2.4307	5.8121	5.7622	1.8507

picture of Divinyl sulfide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	123.082	S1	C2	H6	115.193
S1	C3	C5	127.957	S1	C3	H7	111.368
C2	S1	C3	101.855	C2	C4	H8	120.311
C2	C4	H9	121.987	C3	C5	H10	122.715
C3	C5	H11	119.755	C4	C2	H6	121.525
C5	C3	H7	120.675	H8	C4	H9	117.697
H10	C5	H11	117.528