CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/3-21G

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

Geometric Data calculated at BLYP/3-21G Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.712
C2	0.000	1.426	-0.487
C3	0.000	-1.426	-0.487
C4	0.609	2.583	-0.203
C5	-0.609	-2.583	-0.203
H6	-0.583	1.254	-1.393
H7	0.583	-1.254	-1.393
H8	0.534	3.435	-0.883
H9	1.188	2.726	0.712
H10	-0.534	-3.435	-0.883
H11	-1.188	-2.726	0.712

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8629	1.8629	2.8071	2.8071	2.5191	2.5191	3.8246	2.9735	3.8246	2.9735
C2	1.8629		2.8513	1.3382	4.0645	1.0910	2.8883	2.1162	2.1304	4.9057	4.4813
C3	1.8629	2.8513		4.0645	1.3382	2.8883	1.0910	4.9057	4.4813	2.1162	2.1304
C4	2.8071	1.3382	4.0645		5.3075	2.1453	4.0177	1.0926	1.0918	6.1629	5.6787
C5	2.8071	4.0645	1.3382	5.3075		4.0177	2.1453	6.1629	5.6787	1.0926	1.0918
H6	2.5191	1.0910	2.8883	2.1453	4.0177		2.7659	2.5024	3.1195	4.7169	4.5428
H7	2.5191	2.8883	1.0910	4.0177	2.1453	2.7659		4.7169	4.5428	2.5024	3.1195
H8	3.8246	2.1162	4.9057	1.0926	6.1629	2.5024	4.7169		1.8636	6.9520	6.5924
H9	2.9735	2.1304	4.4813	1.0918	5.6787	3.1195	4.5428	1.8636		6.5924	5.9470
H10	3.8246	4.9057	2.1162	6.1629	1.0926	4.7169	2.5024	6.9520	6.5924		1.8636
H11	2.9735	4.4813	2.1304	5.6787	1.0918	4.5428	3.1195	6.5924	5.9470	1.8636

picture of Divinyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	121.677	S1	C2	H6	114.488
S1	C3	C5	121.677	S1	C3	H7	114.488
C2	S1	C3	99.861	C2	C4	H8	120.722
C2	C4	H9	122.167	C3	C5	H10	120.722
C3	C5	H11	122.167	C4	C2	H6	123.729
C5	C3	H7	123.729	H8	C4	H9	117.108
H10	C5	H11	117.108

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-551.247917
Energy at 298.15K	-551.253078
HF Energy	-551.247917
Nuclear repulsion energy	196.412357

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3148	9.99
2	A	3164	3147	5.54
3	A	3133	3115	2.85
4	A	3122	3104	3.62
5	A	3082	3065	1.21
6	A	3080	3063	1.81
7	A	1615	1606	34.45
8	A	1608	1600	29.09
9	A	1433	1425	3.42
10	A	1429	1421	11.93
11	A	1291	1284	4.20
12	A	1278	1271	21.99
13	A	1053	1047	13.36
14	A	1034	1029	8.18
15	A	973	967	24.20
16	A	960	955	53.28
17	A	921	916	34.47
18	A	893	888	41.77
19	A	643	640	16.87
20	A	603	600	5.62
21	A	596	593	20.89
22	A	579	576	13.16
23	A	429	426	0.74
24	A	355	353	0.85
25	A	195	194	0.85
26	A	129	128	3.38
27	A	70	69	1.64

Unscaled Zero Point Vibrational Energy (zpe) 18416.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18315.4 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 BLYP/3-21G

A	B	C
0.24035	0.08859	0.06758

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	-1.025	-0.010
C2	1.137	0.397	0.398
C3	-1.643	-0.174	-0.005
C4	2.310	0.567	-0.224
C5	-1.846	1.142	-0.141
H6	0.788	1.019	1.224
H7	-2.449	-0.897	0.129
H8	3.004	1.348	0.098
H9	2.622	-0.065	-1.057
H10	-1.028	1.846	-0.304
H11	-2.857	1.553	-0.101

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8584	1.8603	2.8042	2.8565	2.5105	2.4672	3.8206	2.9727	3.0675	3.8575
C2	1.8584		2.8665	1.3383	3.1207	1.0915	3.8214	2.1167	2.1297	2.6980	4.1874
C3	1.8603	2.8665		4.0279	1.3386	2.9741	1.0907	4.8910	4.3947	2.1332	2.1133
C4	2.8042	1.3383	4.0279		4.1955	2.1482	4.9913	1.0930	1.0915	3.5752	5.2612
C5	2.8565	3.1207	1.3386	4.1955		2.9685	2.1437	4.8593	4.7176	1.0913	1.0926
H6	2.5105	1.0915	2.9741	2.1482	2.9685		3.9177	2.5070	3.1210	2.5127	3.9144
H7	2.4672	3.8214	1.0907	4.9913	2.1437	3.9177		5.8968	5.2741	3.1199	2.4948
H8	3.8206	2.1167	4.8910	1.0930	4.8593	2.5070	5.8968		1.8641	4.0820	5.8674
H9	2.9727	2.1297	4.3947	1.0915	4.7176	3.1210	5.2741	1.8641		4.1886	5.7925
H10	3.0675	2.6980	2.1332	3.5752	1.0913	2.5127	3.1199	4.0820	4.1886		1.8633
H11	3.8575	4.1874	2.1133	5.2612	1.0926	3.9144	2.4948	5.8674	5.7925	1.8633

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	121.770	S1	C2	H6	114.117
S1	C3	C5	125.708	S1	C3	H7	110.736
C2	S1	C3	100.858	C2	C4	H8	120.722
C2	C4	H9	122.123	C3	C5	H10	122.458
C3	C5	H11	120.408	C4	C2	H6	123.971
C5	C3	H7	123.556	H8	C4	H9	117.151
H10	C5	H11	117.133

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.386
2	C	-0.446
3	C	-0.449
4	C	-0.328
5	C	-0.343
6	H	0.212
7	H	0.210
8	H	0.189
9	H	0.194
10	H	0.188
11	H	0.186

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

	x	y	z	Total
	-0.042	1.323	0.268	1.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.473	1.601	-0.950
y	1.601	-37.736	1.089
z	-0.950	1.089	-40.438

Traceless
	x	y	z
x	6.614	1.601	-0.950
y	1.601	-1.281	1.089
z	-0.950	1.089	-5.333

Polar
3z²-r²	-10.667
x²-y²	5.263
xy	1.601
xz	-0.950
yz	1.089

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

	x	y	z
x	12.471	0.202	-0.847
y	0.202	8.553	0.332
z	-0.847	0.332	4.100

<r²> (average value of r²) Å²

<r²>	172.456
(<r²>)^1/2	13.132

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

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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