CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G*

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 B3LYP/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G* Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.810
C2	0.000	1.379	-0.331
C3	0.000	-1.379	-0.331
C4	0.487	2.590	-0.012
C5	-0.487	-2.590	-0.012
H6	-0.487	1.195	-1.289
H7	0.487	-1.195	-1.289
H8	0.393	3.421	-0.710
H9	0.974	2.789	0.941
H10	-0.393	-3.421	-0.710
H11	-0.974	-2.789	0.941

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7894	1.7894	2.7608	2.7608	2.4637	2.4637	3.7635	2.9575	3.7635	2.9575
C2	1.7894		2.7577	1.3439	4.0115	1.0905	2.7892	2.1135	2.1347	4.8305	4.4656
C3	1.7894	2.7577		4.0115	1.3439	2.7892	1.0905	4.8305	4.4656	2.1135	2.1347
C4	2.7608	1.3439	4.0115		5.2712	2.1275	3.9946	1.0886	1.0891	6.1149	5.6555
C5	2.7608	4.0115	1.3439	5.2712		3.9946	2.1275	6.1149	5.6555	1.0886	1.0891
H6	2.4637	1.0905	2.7892	2.1275	3.9946		2.5808	2.4626	3.1068	4.6528	4.5920
H7	2.4637	2.7892	1.0905	3.9946	2.1275	2.5808		4.6528	4.5920	2.4626	3.1068
H8	3.7635	2.1135	4.8305	1.0886	6.1149	2.4626	4.6528		1.8608	6.8864	6.5696
H9	2.9575	2.1347	4.4656	1.0891	5.6555	3.1068	4.5920	1.8608		6.5696	5.9091
H10	3.7635	4.8305	2.1135	6.1149	1.0886	4.6528	2.4626	6.8864	6.5696		1.8608
H11	2.9575	4.4656	2.1347	5.6555	1.0891	4.5920	3.1068	6.5696	5.9091	1.8608

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	122.919	S1	C2	H6	115.470
S1	C3	C5	122.919	S1	C3	H7	115.470
C2	S1	C3	100.806	C2	C4	H8	120.290
C2	C4	H9	122.305	C3	C5	H10	120.290
C3	C5	H11	122.305	C4	C2	H6	121.482
C5	C3	H7	121.482	H8	C4	H9	117.400
H10	C5	H11	117.400

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-36.307927
Energy at 298.15K	-36.313272
HF Energy	-36.307927
Nuclear repulsion energy	78.803054

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3123	14.83
2	A	3218	3120	11.49
3	A	3154	3057	8.43
4	A	3143	3047	9.82
5	A	3129	3034	3.38
6	A	3124	3029	5.25
7	A	1629	1579	45.22
8	A	1620	1570	33.22
9	A	1414	1371	7.28
10	A	1410	1367	9.41
11	A	1292	1252	2.04
12	A	1278	1239	11.84
13	A	1052	1020	12.26
14	A	1026	994	10.25
15	A	985	955	28.68
16	A	974	944	44.33
17	A	909	882	39.39
18	A	870	844	47.45
19	A	728	706	14.86
20	A	678	658	4.93
21	A	614	595	17.47
22	A	593	575	15.44
23	A	453	439	0.59
24	A	359	348	0.50
25	A	212	205	0.89
26	A	145	140	4.43
27	A	84	81	1.25

Unscaled Zero Point Vibrational Energy (zpe) 18656.5 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 18085.7 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 B3LYP/CEP-121G*

A	B	C
0.25980	0.08942	0.06906

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.977	0.004
C2	1.101	0.406	0.355
C3	-1.589	-0.212	-0.014
C4	2.311	0.546	-0.212
C5	-1.885	1.095	-0.135
H6	0.748	1.085	1.133
H7	-2.379	-0.957	0.089
H8	2.984	1.337	0.116
H9	2.665	-0.121	-0.996
H10	-1.124	1.861	-0.268
H11	-2.923	1.420	-0.107

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7865	1.7871	2.7550	2.8218	2.4588	2.4057	3.7578	2.9496	3.0748	3.8022
C2	1.7865		2.7846	1.3438	3.1030	1.0909	3.7463	2.1145	2.1331	2.7311	4.1758
C3	1.7871	2.7846		3.9780	1.3453	2.9081	1.0905	4.8302	4.3670	2.1399	2.1100
C4	2.7550	1.3438	3.9780		4.2320	2.1313	4.9337	1.0893	1.0888	3.6788	5.3078
C5	2.8218	3.1030	1.3453	4.2320		2.9219	2.1226	4.8811	4.7874	1.0879	1.0887
H6	2.4588	1.0909	2.9081	2.1313	2.9219		3.8771	2.4695	3.1084	2.4639	3.8893
H7	2.4057	3.7463	1.0905	4.9337	2.1226	3.8771		5.8328	5.2262	3.1057	2.4468
H8	3.7578	2.1145	4.8302	1.0893	4.8811	2.4695	5.8328		1.8616	4.1593	5.9121
H9	2.9496	2.1331	4.3670	1.0888	4.7874	3.1084	5.2262	1.8616		4.3380	5.8647
H10	3.0748	2.7311	2.1399	3.6788	1.0879	2.4639	3.1057	4.1593	4.3380		1.8594
H11	3.8022	4.1758	2.1100	5.3078	1.0887	3.8893	2.4468	5.9121	5.8647	1.8594

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	122.679	S1	C2	H6	115.267
S1	C3	C5	127.982	S1	C3	H7	111.123
C2	S1	C3	102.376	C2	C4	H8	120.339
C2	C4	H9	122.193	C3	C5	H10	122.813
C3	C5	H11	119.829	C4	C2	H6	121.827
C5	C3	H7	120.895	H8	C4	H9	117.462
H10	C5	H11	117.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	S	0.023
2	C	-0.140
3	C	-0.133
4	C	-0.411
5	C	-0.435
6	H	0.203
7	H	0.194
8	H	0.168
9	H	0.184
10	H	0.182
11	H	0.165

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

	x	y	z	Total
	-0.060	0.924	0.188	0.945
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.257	1.720	-0.802
y	1.720	-36.553	1.268
z	-0.802	1.268	-40.194

Traceless
	x	y	z
x	6.116	1.720	-0.802
y	1.720	-0.328	1.268
z	-0.802	1.268	-5.789

Polar
3z²-r²	-11.577
x²-y²	4.296
xy	1.720
xz	-0.802
yz	1.268

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

	x	y	z
x	14.190	-0.143	-0.726
y	-0.143	10.020	0.156
z	-0.726	0.156	5.982

<r²> (average value of r²) Å²

<r²>	130.322
(<r²>)^1/2	11.416

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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