CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-551.067718
Energy at 298.15K	-551.073272
HF Energy	-550.904065
Nuclear repulsion energy	201.812640

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3273	7.96
2	A	3270	3270	5.38
3	A	3206	3206	4.57
4	A	3195	3195	5.02
5	A	3186	3186	0.77
6	A	3180	3180	1.35
7	A	1665	1665	22.88
8	A	1655	1655	20.15
9	A	1490	1490	3.69
10	A	1488	1488	7.32
11	A	1362	1362	1.84
12	A	1355	1355	7.69
13	A	1118	1118	10.09
14	A	1095	1095	10.30
15	A	1035	1035	24.30
16	A	1020	1020	38.21
17	A	981	981	43.78
18	A	948	948	53.11
19	A	739	739	9.06
20	A	690	690	1.98
21	A	651	651	19.71
22	A	626	626	14.54
23	A	474	474	0.62
24	A	387	387	0.62
25	A	230	230	1.13
26	A	149	149	4.17
27	A	82	82	1.74

Unscaled Zero Point Vibrational Energy (zpe) 19273.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19273.7 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 B2PLYP/3-21G*

A	B	C
0.25259	0.09413	0.07168

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.008	-0.992	-0.003
C2	1.082	0.360	0.388
C3	-1.567	-0.188	-0.024
C4	2.252	0.560	-0.224
C5	-1.798	1.125	-0.129
H6	0.757	0.982	1.217
H7	-2.386	-0.895	0.067
H8	2.928	1.338	0.110
H9	2.571	-0.047	-1.062
H10	-0.998	1.845	-0.250
H11	-2.810	1.509	-0.106

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7697	1.7686	2.7372	2.7848	2.4376	2.3965	3.7374	2.9302	3.0195	3.7691
C2	1.7697		2.7364	1.3360	3.0240	1.0856	3.7012	2.1082	2.1189	2.6341	4.0880
C3	1.7686	2.7364		3.8972	1.3369	2.8826	1.0848	4.7496	4.2697	2.1229	2.1052
C4	2.7372	1.3360	3.8972		4.0902	2.1187	4.8691	1.0835	1.0833	3.4950	5.1516
C5	2.7848	3.0240	1.3369	4.0902		2.8910	2.1122	4.7371	4.6191	1.0828	1.0830
H6	2.4376	1.0856	2.8826	2.1187	2.8910		3.8365	2.4631	3.0895	2.4447	3.8407
H7	2.3965	3.7012	1.0848	4.8691	2.1122	3.8365		5.7641	5.1542	3.0869	2.4474
H8	3.7374	2.1082	4.7496	1.0835	4.7371	2.4631	5.7641		1.8493	3.9755	5.7450
H9	2.9302	2.1189	4.2697	1.0833	4.6191	3.0895	5.1542	1.8493		4.1209	5.6832
H10	3.0195	2.6341	2.1229	3.4950	1.0828	2.4447	3.0869	3.9755	4.1209		1.8482
H11	3.7691	4.0880	2.1052	5.1516	1.0830	3.8407	2.4474	5.7450	5.6832	1.8482

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	123.000	S1	C2	H6	115.130
S1	C3	C5	126.910	S1	C3	H7	112.012
C2	S1	C3	101.311	C2	C4	H8	120.877
C2	C4	H9	121.941	C3	C5	H10	122.302
C3	C5	H11	120.544	C4	C2	H6	121.730
C5	C3	H7	121.078	H8	C4	H9	117.178
H10	C5	H11	117.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	S	0.287
2	C	-0.387
3	C	-0.392
4	C	-0.373
5	C	-0.387
6	H	0.223
7	H	0.221
8	H	0.203
9	H	0.207
10	H	0.199
11	H	0.200

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

	x	y	z	Total
	0.002	1.139	0.228	1.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.858	1.646	-0.786
y	1.646	-37.713	1.175
z	-0.786	1.175	-40.539

Traceless
	x	y	z
x	6.268	1.646	-0.786
y	1.646	-1.014	1.175
z	-0.786	1.175	-5.254

Polar
3z²-r²	-10.507
x²-y²	4.855
xy	1.646
xz	-0.786
yz	1.175

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

	x	y	z
x	11.530	0.176	-0.849
y	0.176	8.241	0.306
z	-0.849	0.306	4.184

<r²> (average value of r²) Å²

<r²>	164.499
(<r²>)^1/2	12.826

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

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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