CCCBDB calculation results Page

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-554.003071
Energy at 298.15K	-554.008583
HF Energy	-553.700768
Nuclear repulsion energy	202.391963

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3117	5.67
2	A	3257	3113	3.81
3	A	3196	3054	3.04
4	A	3185	3044	5.29
5	A	3175	3035	1.03
6	A	3168	3028	1.59
7	A	1654	1581	42.63
8	A	1644	1571	31.94
9	A	1437	1373	6.19
10	A	1432	1369	6.35
11	A	1314	1256	1.88
12	A	1299	1242	7.85
13	A	1069	1022	9.37
14	A	1042	996	10.36
15	A	1011	966	22.54
16	A	999	954	30.74
17	A	948	906	33.23
18	A	910	870	40.78
19	A	745	712	14.99
20	A	696	666	4.76
21	A	633	605	14.23
22	A	613	586	13.37
23	A	466	445	0.55
24	A	367	351	0.48
25	A	222	213	0.90
26	A	154	148	3.97
27	A	87	84	1.04

Unscaled Zero Point Vibrational Energy (zpe) 18991.8 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 18152.3 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/cc-pVTZ

A	B	C
0.26715	0.09214	0.07094

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.024	-0.965	0.013
C2	1.077	0.406	0.335
C3	-1.564	-0.213	-0.025
C4	2.284	0.535	-0.207
C5	-1.856	1.082	-0.127
H6	0.710	1.103	1.076
H7	-2.348	-0.952	0.048
H8	2.940	1.333	0.104
H9	2.648	-0.152	-0.955
H10	-1.099	1.842	-0.230
H11	-2.886	1.401	-0.116

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7587	1.7578	2.7214	2.7829	2.4238	2.3727	3.7138	2.9125	3.0327	3.7533
C2	1.7587		2.7368	1.3296	3.0457	1.0809	3.6964	2.0936	2.1083	2.6675	4.1115
C3	1.7578	2.7368		3.9247	1.3310	2.8486	1.0803	4.7640	4.3141	2.1165	2.0886
C4	2.7214	1.3296	3.9247		4.1777	2.1089	4.8721	1.0791	1.0789	3.6272	5.2438
C5	2.7829	3.0457	1.3310	4.1777		2.8340	2.0999	4.8088	4.7436	1.0780	1.0785
H6	2.4238	1.0809	2.8486	2.1089	2.8340		3.8254	2.4437	3.0752	2.3498	3.8002
H7	2.3727	3.6964	1.0803	4.8721	2.0999	3.8254		5.7615	5.1584	3.0732	2.4200
H8	3.7138	2.0936	4.7640	1.0791	4.8088	2.4437	5.7615		1.8477	4.0847	5.8312
H9	2.9125	2.1083	4.3141	1.0789	4.7436	3.0752	5.1584	1.8477		4.3063	5.8096
H10	3.0327	2.6675	2.1165	3.6272	1.0780	2.3498	3.0732	4.0847	4.3063		1.8445
H11	3.7533	4.1115	2.0886	5.2438	1.0785	3.8002	2.4200	5.8312	5.8096	1.8445

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	122.970	S1	C2	H6	115.118
S1	C3	C5	128.043	S1	C3	H7	111.194
C2	S1	C3	102.211	C2	C4	H8	120.378
C2	C4	H9	121.830	C3	C5	H10	122.592
C3	C5	H11	119.818	C4	C2	H6	121.716
C5	C3	H7	120.764	H8	C4	H9	117.787
H10	C5	H11	117.588