CCCBDB calculation results Page

using model chemistry: QCISD/3-21G*

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 QCISD/3-21G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-550.252060
Energy at 298.15K	-550.257540
HF Energy	-549.714939
Nuclear repulsion energy	200.845614

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3091	10.31
2	A	3210	3085	7.96
3	A	3155	3033	6.31
4	A	3148	3026	6.10
5	A	3132	3011	1.62
6	A	3125	3003	2.47
7	A	1654	1590	13.08
8	A	1647	1583	11.38
9	A	1483	1425	4.27
10	A	1479	1422	4.85
11	A	1355	1302	2.01
12	A	1350	1297	8.63
13	A	1113	1070	8.44
14	A	1093	1050	7.76
15	A	1014	975	22.28
16	A	1002	963	37.78
17	A	967	930	32.74
18	A	937	900	40.36
19	A	734	706	5.39
20	A	683	657	0.75
21	A	645	620	17.15
22	A	614	590	12.20
23	A	463	445	0.36
24	A	388	373	0.53
25	A	230	221	1.00
26	A	133	128	2.82
27	A	76	73	1.48

Unscaled Zero Point Vibrational Energy (zpe) 19022.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18282.7 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 QCISD/3-21G*

A	B	C
0.23957	0.09546	0.07194

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.002	-1.017	-0.011
C2	1.093	0.318	0.430
C3	-1.567	-0.167	-0.034
C4	2.222	0.588	-0.248
C5	-1.762	1.161	-0.117
H6	0.820	0.870	1.331
H7	-2.410	-0.856	0.026
H8	2.916	1.355	0.097
H9	2.492	0.051	-1.156
H10	-0.938	1.868	-0.202
H11	-2.768	1.577	-0.108

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7824	1.7814	2.7531	2.8019	2.4562	2.4135	3.7619	2.9446	3.0393	3.7933
C2	1.7824		2.7439	1.3438	3.0264	1.0909	3.7168	2.1230	2.1311	2.6323	4.0967
C3	1.7814	2.7439		3.8696	1.3443	2.9385	1.0905	4.7362	4.2166	2.1363	2.1184
C4	2.7531	1.3438	3.8696		4.0268	2.1297	4.8596	1.0898	1.0894	3.4100	5.0891
C5	2.8019	3.0264	1.3443	4.0268		2.9740	2.1234	4.6866	4.5168	1.0886	1.0891
H6	2.4562	1.0909	2.9385	2.1297	2.9740		3.8874	2.4801	3.1061	2.5375	3.9296
H7	2.4135	3.7168	1.0905	4.8596	2.1234	3.8874		5.7670	5.1229	3.1046	2.4629
H8	3.7619	2.1230	4.7362	1.0898	4.6866	2.4801	5.7670		1.8574	3.9000	5.6922
H9	2.9446	2.1311	4.2166	1.0894	4.5168	3.1061	5.1229	1.8574		3.9970	5.5761
H10	3.0393	2.6323	2.1363	3.4100	1.0886	2.5375	3.1046	3.9000	3.9970		1.8551
H11	3.7933	4.0967	2.1184	5.0891	1.0891	3.9296	2.4629	5.6922	5.5761	1.8551

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	122.833	S1	C2	H6	115.373
S1	C3	C5	126.822	S1	C3	H7	112.114
C2	S1	C3	100.697	C2	C4	H8	121.119
C2	C4	H9	121.942	C3	C5	H10	122.476
C3	C5	H11	120.693	C4	C2	H6	121.686
C5	C3	H7	121.064	H8	C4	H9	116.937
H10	C5	H11	116.830