CCCBDB calculation results Page

using model chemistry: B2PLYP/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-553.880840
Energy at 298.15K	-553.886301
HF Energy	-553.645453
Nuclear repulsion energy	200.742307

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3272	5.36
2	A	3269	3269	3.69
3	A	3201	3201	3.44
4	A	3188	3188	5.05
5	A	3174	3174	0.86
6	A	3168	3168	1.54
7	A	1644	1644	45.12
8	A	1634	1634	40.04
9	A	1419	1419	5.79
10	A	1414	1414	6.79
11	A	1298	1298	2.30
12	A	1284	1284	8.64
13	A	1055	1055	9.89
14	A	1028	1028	8.62
15	A	987	987	26.46
16	A	977	977	34.06
17	A	939	939	28.22
18	A	902	902	39.27
19	A	738	738	16.03
20	A	691	691	5.51
21	A	624	624	15.78
22	A	604	604	14.76
23	A	459	459	0.37
24	A	367	367	0.54
25	A	224	224	0.90
26	A	149	149	3.92
27	A	85	85	1.21

Unscaled Zero Point Vibrational Energy (zpe) 18895.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18895.9 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/aug-cc-pVDZ

A	B	C
0.25844	0.09150	0.07020

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.020	-0.980	0.011
C2	1.085	0.396	0.355
C3	-1.575	-0.208	-0.028
C4	2.290	0.546	-0.217
C5	-1.851	1.104	-0.128
H6	0.727	1.075	1.134
H7	-2.375	-0.948	0.043
H8	2.956	1.346	0.107
H9	2.642	-0.124	-1.001
H10	-1.076	1.862	-0.228
H11	-2.888	1.438	-0.119

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7740	1.7724	2.7447	2.8042	2.4461	2.3952	3.7469	2.9378	3.0554	3.7845
C2	1.7740		2.7539	1.3425	3.0584	1.0927	3.7245	2.1131	2.1297	2.6752	4.1345
C3	1.7724	2.7539		3.9419	1.3440	2.8798	1.0920	4.7916	4.3281	2.1383	2.1078
C4	2.7447	1.3425	3.9419		4.1794	2.1322	4.9048	1.0901	1.0898	3.6138	5.2551
C5	2.8042	3.0584	1.3440	4.1794		2.8709	2.1240	4.8192	4.7389	1.0891	1.0895
H6	2.4461	1.0927	2.8798	2.1322	2.8709		3.8604	2.4689	3.1082	2.3931	3.8436
H7	2.3952	3.7245	1.0920	4.9048	2.1240	3.8604		5.8035	5.1898	3.1071	2.4459
H8	3.7469	2.1131	4.7916	1.0901	4.8192	2.4689	5.8035		1.8673	4.0787	5.8493
H9	2.9378	2.1297	4.3281	1.0898	4.7389	3.1082	5.1898	1.8673		4.2851	5.8136
H10	3.0554	2.6752	2.1383	3.6138	1.0891	2.3931	3.1071	4.0787	4.2851		1.8643
H11	3.7845	4.1345	2.1078	5.2551	1.0895	3.8436	2.4459	5.8493	5.8136	1.8643

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	122.852	S1	C2	H6	115.069
S1	C3	C5	127.739	S1	C3	H7	111.252
C2	S1	C3	101.893	C2	C4	H8	120.245
C2	C4	H9	121.877	C3	C5	H10	122.658
C3	C5	H11	119.659	C4	C2	H6	121.884
C5	C3	H7	121.009	H8	C4	H9	117.872
H10	C5	H11	117.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.311
2	C	0.592
3	C	0.654
4	C	0.700
5	C	0.611
6	H	-0.576
7	H	-0.588
8	H	-0.402
9	H	-0.410
10	H	-0.461
11	H	-0.430

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.030	0.948	0.140	0.959
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.085	1.714	-0.643
y	1.714	-38.345	1.231
z	-0.643	1.231	-41.578

Traceless
	x	y	z
x	5.877	1.714	-0.643
y	1.714	-0.513	1.231
z	-0.643	1.231	-5.363

Polar
3z²-r²	-10.726
x²-y²	4.260
xy	1.714
xz	-0.643
yz	1.231

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.876	-0.242	-0.464
y	-0.242	10.981	0.028
z	-0.464	0.028	7.920

<r²> (average value of r²) Å²

<r²>	167.686
(<r²>)^1/2	12.949

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All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

All results from a given calculation for CH₂CHSCHCH₂ (Divinyl sulfide)