CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-554.212689
Energy at 298.15K	-554.218132
HF Energy	-554.212689
Nuclear repulsion energy	200.405106

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3150	5.79
2	A	3241	3145	4.13
3	A	3178	3084	2.53
4	A	3168	3074	4.37
5	A	3153	3060	1.04
6	A	3146	3053	1.55
7	A	1649	1600	56.17
8	A	1639	1591	44.69
9	A	1413	1371	6.24
10	A	1407	1366	6.31
11	A	1296	1258	2.03
12	A	1281	1243	8.26
13	A	1051	1020	12.43
14	A	1024	994	7.28
15	A	986	957	24.30
16	A	976	947	31.30
17	A	938	911	33.01
18	A	906	879	42.87
19	A	728	707	19.52
20	A	682	662	5.55
21	A	619	601	14.05
22	A	602	584	16.22
23	A	463	449	0.53
24	A	365	354	0.51
25	A	218	212	0.77
26	A	149	144	3.88
27	A	87	84	1.10

Unscaled Zero Point Vibrational Energy (zpe) 18804.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 18248.0 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.26720	0.08934	0.06916

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.964	0.013
C2	1.094	0.421	0.325
C3	-1.582	-0.220	-0.019
C4	2.320	0.532	-0.201
C5	-1.897	1.077	-0.129
H6	0.710	1.143	1.050
H7	-2.359	-0.983	0.064
H8	2.979	1.344	0.106
H9	2.704	-0.179	-0.933
H10	-1.150	1.861	-0.243
H11	-2.943	1.382	-0.115

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7755	1.7739	2.7449	2.8095	2.4449	2.3881	3.7475	2.9443	3.0717	3.7883
C2	1.7755		2.7732	1.3379	3.0960	1.0925	3.7370	2.1100	2.1288	2.7263	4.1737
C3	1.7739	2.7732		3.9773	1.3393	2.8729	1.0923	4.8232	4.3819	2.1372	2.1048
C4	2.7449	1.3379	3.9773		4.2524	2.1277	4.9250	1.0904	1.0902	3.7157	5.3318
C5	2.8095	3.0960	1.3393	4.2524		2.8624	2.1196	4.8893	4.8365	1.0891	1.0899
H6	2.4449	1.0925	2.8729	2.1277	2.8624		3.8614	2.4654	3.1065	2.3766	3.8422
H7	2.3881	3.7370	1.0923	4.9250	2.1196	3.8614		5.8235	5.2223	3.1054	2.4425
H8	3.7475	2.1100	4.8232	1.0904	4.8893	2.4654	5.8235		1.8643	4.1760	5.9267
H9	2.9443	2.1288	4.3819	1.0902	4.8365	3.1065	5.2223	1.8643		4.4147	5.9157
H10	3.0717	2.7263	2.1372	3.7157	1.0891	2.3766	3.1054	4.1760	4.4147		1.8606
H11	3.7883	4.1737	2.1048	5.3318	1.0899	3.8422	2.4425	5.9267	5.9157	1.8606

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	123.064	S1	C2	H6	114.873
S1	C3	C5	128.424	S1	C3	H7	110.598
C2	S1	C3	102.765	C2	C4	H8	120.320
C2	C4	H9	122.166	C3	C5	H10	122.972
C3	C5	H11	119.754	C4	C2	H6	121.868
C5	C3	H7	120.979	H8	C4	H9	117.509
H10	C5	H11	117.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.285
2	C	0.786
3	C	0.855
4	C	0.816
5	C	0.721
6	H	-0.688
7	H	-0.691
8	H	-0.491
9	H	-0.503
10	H	-0.565
11	H	-0.525

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

	x	y	z	Total
	-0.059	0.894	0.142	0.907
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.971	1.611	-0.650
y	1.611	-37.937	1.179
z	-0.650	1.179	-41.458

Traceless
	x	y	z
x	5.727	1.611	-0.650
y	1.611	-0.223	1.179
z	-0.650	1.179	-5.504

Polar
3z²-r²	-11.008
x²-y²	3.967
xy	1.611
xz	-0.650
yz	1.179

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

	x	y	z
x	15.394	-0.288	-0.452
y	-0.288	11.008	0.030
z	-0.452	0.030	7.854

<r²> (average value of r²) Å²

<r²>	169.337
(<r²>)^1/2	13.013

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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