CCCBDB calculation results Page

using model chemistry: B2PLYP=FULL/cc-pVDZ

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-pVDZ

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-553.864217
Energy at 298.15K	-553.869661
HF Energy	-553.633976
Nuclear repulsion energy	200.856182

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3144	5.32
2	A	3277	3141	3.79
3	A	3202	3069	4.40
4	A	3190	3058	5.76
5	A	3178	3046	0.88
6	A	3172	3040	1.43
7	A	1659	1590	38.54
8	A	1650	1581	27.56
9	A	1414	1355	4.73
10	A	1409	1351	5.34
11	A	1296	1242	2.07
12	A	1282	1229	11.21
13	A	1056	1012	9.76
14	A	1028	986	11.39
15	A	997	956	21.99
16	A	985	944	32.45
17	A	923	884	25.14
18	A	884	848	32.28
19	A	743	712	13.74
20	A	695	666	5.18
21	A	624	598	12.98
22	A	603	578	10.57
23	A	461	442	0.38
24	A	366	350	0.49
25	A	220	211	0.86
26	A	148	142	3.92
27	A	87	83	1.15

Unscaled Zero Point Vibrational Energy (zpe) 18914.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18129.2 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-pVDZ

A	B	C
0.25992	0.09143	0.07023

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.021	-0.977	0.008
C2	1.084	0.398	0.353
C3	-1.573	-0.209	-0.021
C4	2.291	0.545	-0.213
C5	-1.855	1.099	-0.132
H6	0.725	1.082	1.128
H7	-2.373	-0.950	0.066
H8	2.957	1.345	0.114
H9	2.646	-0.130	-0.994
H10	-1.080	1.857	-0.250
H11	-2.894	1.432	-0.111

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7715	1.7706	2.7412	2.8021	2.4477	2.3954	3.7450	2.9344	3.0517	3.7840
C2	1.7715		2.7510	1.3411	3.0599	1.0947	3.7212	2.1131	2.1295	2.6782	4.1360
C3	1.7706	2.7510		3.9415	1.3423	2.8757	1.0938	4.7918	4.3309	2.1365	2.1081
C4	2.7412	1.3411	3.9415		4.1835	2.1307	4.9053	1.0919	1.0918	3.6170	5.2611
C5	2.8021	3.0599	1.3423	4.1835		2.8711	2.1226	4.8251	4.7450	1.0911	1.0912
H6	2.4477	1.0947	2.8757	2.1307	2.8711		3.8540	2.4663	3.1091	2.3990	3.8408
H7	2.3954	3.7212	1.0938	4.9053	2.1226	3.8540		5.8038	5.1951	3.1070	2.4446
H8	3.7450	2.1131	4.7918	1.0919	4.8251	2.4663	5.8038		1.8712	4.0856	5.8564
H9	2.9344	2.1295	4.3309	1.0918	4.7450	3.1091	5.1951	1.8712		4.2875	5.8235
H10	3.0517	2.6782	2.1365	3.6170	1.0911	2.3990	3.1070	4.0856	4.2875		1.8689
H11	3.7840	4.1360	2.1081	5.2611	1.0912	3.8408	2.4446	5.8564	5.8235	1.8689

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	122.849	S1	C2	H6	115.254
S1	C3	C5	127.826	S1	C3	H7	111.290
C2	S1	C3	101.912	C2	C4	H8	120.232
C2	C4	H9	121.823	C3	C5	H10	122.467
C3	C5	H11	119.704	C4	C2	H6	121.703
C5	C3	H7	120.884	H8	C4	H9	117.939
H10	C5	H11	117.828