CCCBDB calculation results Page

using model chemistry: QCISD/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-553.185589
Energy at 298.15K	-553.191060
HF Energy	-552.467642
Nuclear repulsion energy	201.657600

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3107	10.14
2	A	3241	3103	8.41
3	A	3179	3044	8.00
4	A	3170	3035	8.84
5	A	3154	3019	1.93
6	A	3147	3013	3.31
7	A	1671	1600	23.30
8	A	1663	1593	20.52
9	A	1440	1379	4.62
10	A	1437	1375	6.30
11	A	1325	1268	2.06
12	A	1318	1262	9.47
13	A	1079	1033	8.83
14	A	1055	1010	11.70
15	A	998	956	31.65
16	A	984	942	38.55
17	A	918	879	33.14
18	A	879	842	40.07
19	A	757	724	7.52
20	A	708	678	3.59
21	A	636	609	17.73
22	A	600	575	15.26
23	A	459	439	0.31
24	A	377	361	0.30
25	A	230	220	1.37
26	A	138	132	3.69
27	A	92	88	1.72

Unscaled Zero Point Vibrational Energy (zpe) 18949.7 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 18142.4 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/6-311G*

A	B	C
0.24393	0.09567	0.07236

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.003	-1.007	-0.017
C2	1.086	0.323	0.422
C3	-1.558	-0.171	-0.021
C4	2.222	0.585	-0.237
C5	-1.769	1.148	-0.126
H6	0.804	0.873	1.320
H7	-2.392	-0.865	0.080
H8	2.910	1.347	0.123
H9	2.498	0.046	-1.140
H10	-0.959	1.861	-0.253
H11	-2.782	1.543	-0.092

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7708	1.7705	2.7398	2.7922	2.4422	2.4012	3.7430	2.9317	3.0342	3.7763
C2	1.7708		2.7258	1.3394	3.0217	1.0899	3.6910	2.1128	2.1244	2.6458	4.0874
C3	1.7705	2.7258		3.8607	1.3405	2.9097	1.0892	4.7208	4.2132	2.1317	2.1073
C4	2.7398	1.3394	3.8607		4.0318	2.1259	4.8466	1.0879	1.0875	3.4268	5.0961
C5	2.7922	3.0217	1.3405	4.0318		2.9642	2.1170	4.6896	4.5223	1.0868	1.0872
H6	2.4422	1.0899	2.9097	2.1259	2.9642		3.8433	2.4684	3.0998	2.5609	3.9112
H7	2.4012	3.6910	1.0892	4.8466	2.1170	3.8433		5.7447	5.1215	3.0975	2.4447
H8	3.7430	2.1128	4.7208	1.0879	4.6896	2.4684	5.7447		1.8597	3.9205	5.6986
H9	2.9317	2.1244	4.2132	1.0875	4.5223	3.0998	5.1215	1.8597		4.0038	5.5868
H10	3.0342	2.6458	2.1317	3.4268	1.0868	2.5609	3.0975	3.9205	4.0038		1.8574
H11	3.7763	4.0874	2.1073	5.0961	1.0872	3.9112	2.4447	5.6986	5.5868	1.8574

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	122.906	S1	C2	H6	115.157
S1	C3	C5	127.129	S1	C3	H7	112.000
C2	S1	C3	100.660	C2	C4	H8	120.670
C2	C4	H9	121.828	C3	C5	H10	122.514
C3	C5	H11	120.102	C4	C2	H6	121.775
C5	C3	H7	120.871	H8	C4	H9	117.499
H10	C5	H11	117.382