CCCBDB calculation results Page

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

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 CCD/6-31G**

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

Geometric Data calculated at CCD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-553.143565
Energy at 298.15K	-553.149090
HF Energy	-552.428622
Nuclear repulsion energy	201.966988

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3129	9.52
2	A	3332	3124	7.70
3	A	3266	3062	8.07
4	A	3257	3054	7.60
5	A	3241	3038	1.93
6	A	3234	3032	2.82
7	A	1720	1613	19.09
8	A	1712	1605	13.29
9	A	1476	1384	3.83
10	A	1471	1379	5.55
11	A	1348	1264	2.94
12	A	1340	1257	10.87
13	A	1095	1027	6.41
14	A	1069	1003	10.13
15	A	1026	962	19.99
16	A	1013	950	32.98
17	A	951	891	25.52
18	A	916	859	30.97
19	A	769	721	6.77
20	A	719	674	2.76
21	A	644	604	13.42
22	A	613	575	10.03
23	A	466	437	0.35
24	A	379	355	0.50
25	A	230	216	1.25
26	A	136	128	3.14
27	A	90	84	1.37

Unscaled Zero Point Vibrational Energy (zpe) 19425.8 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 18213.7 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 CCD/6-31G**

A	B	C
0.24896	0.09500	0.07204

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.008	-1.000	-0.007
C2	1.080	0.348	0.399
C3	-1.560	-0.180	-0.024
C4	2.237	0.573	-0.230
C5	-1.788	1.132	-0.127
H6	0.773	0.944	1.249
H7	-2.383	-0.878	0.064
H8	2.909	1.347	0.114
H9	2.545	-0.011	-1.086
H10	-0.992	1.854	-0.240
H11	-2.800	1.510	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7692	1.7690	2.7369	2.7901	2.4374	2.3949	3.7334	2.9289	3.0330	3.7671
C2	1.7692		2.7253	1.3353	3.0193	1.0833	3.6888	2.1034	2.1159	2.6403	4.0813
C3	1.7690	2.7253		3.8760	1.3362	2.8857	1.0826	4.7246	4.2429	2.1232	2.0977
C4	2.7369	1.3353	3.8760		4.0645	2.1137	4.8510	1.0812	1.0810	3.4738	5.1247
C5	2.7901	3.0193	1.3362	4.0645		2.9130	2.1053	4.7078	4.5821	1.0803	1.0806
H6	2.4374	1.0833	2.8857	2.1137	2.9130		3.8319	2.4525	3.0828	2.4821	3.8618
H7	2.3949	3.6888	1.0826	4.8510	2.1053	3.8319		5.7409	5.1337	3.0809	2.4297
H8	3.7334	2.1034	4.7246	1.0812	4.7078	2.4525	5.7409		1.8480	3.9498	5.7154
H9	2.9289	2.1159	4.2429	1.0810	4.5821	3.0828	5.1337	1.8480		4.0867	5.6428
H10	3.0330	2.6403	2.1232	3.4738	1.0803	2.4821	3.0809	3.9498	4.0867		1.8455
H11	3.7671	4.0813	2.0977	5.1247	1.0806	3.8618	2.4297	5.7154	5.6428	1.8455

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	123.064	S1	C2	H6	115.287
S1	C3	C5	127.369	S1	C3	H7	111.984
C2	S1	C3	100.751	C2	C4	H8	120.650
C2	C4	H9	121.897	C3	C5	H10	122.604
C3	C5	H11	120.079	C4	C2	H6	121.494
C5	C3	H7	120.647	H8	C4	H9	117.449
H10	C5	H11	117.316