CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVTZ

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 mPW1PW91/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-554.227836
Energy at 298.15K	-554.233349
HF Energy	-554.227836
Nuclear repulsion energy	202.758188

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3121	4.35
2	A	3254	3118	2.92
3	A	3190	3057	1.68
4	A	3178	3045	3.56
5	A	3168	3036	0.88
6	A	3162	3029	1.14
7	A	1669	1599	56.35
8	A	1659	1589	41.23
9	A	1427	1367	5.95
10	A	1422	1362	5.72
11	A	1308	1253	1.47
12	A	1290	1236	6.83
13	A	1062	1018	10.83
14	A	1033	989	10.88
15	A	1007	965	24.07
16	A	994	952	25.74
17	A	944	905	36.49
18	A	908	870	45.26
19	A	754	723	17.00
20	A	706	676	5.01
21	A	631	605	14.50
22	A	611	585	16.30
23	A	468	449	0.67
24	A	364	349	0.53
25	A	219	210	0.80
26	A	156	149	4.08
27	A	90	86	1.04

Unscaled Zero Point Vibrational Energy (zpe) 18965.3 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 18170.7 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.27425	0.09150	0.07080

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.951	0.014
C2	1.076	0.419	0.315
C3	-1.562	-0.222	-0.018
C4	2.296	0.523	-0.194
C5	-1.875	1.064	-0.128
H6	0.688	1.144	1.021
H7	-2.335	-0.976	0.067
H8	2.948	1.331	0.109
H9	2.682	-0.192	-0.908
H10	-1.132	1.839	-0.245
H11	-2.912	1.368	-0.110

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7510	1.7497	2.7126	2.7754	2.4170	2.3635	3.7068	2.9102	3.0330	3.7470
C2	1.7510		2.7345	1.3260	3.0526	1.0839	3.6928	2.0923	2.1093	2.6837	4.1212
C3	1.7497	2.7345		3.9325	1.3273	2.8301	1.0832	4.7708	4.3363	2.1173	2.0876
C4	2.7126	1.3260	3.9325		4.2061	2.1088	4.8738	1.0815	1.0816	3.6716	5.2766
C5	2.7754	3.0526	1.3273	4.2061		2.8106	2.0996	4.8358	4.7911	1.0808	1.0810
H6	2.4170	1.0839	2.8301	2.1088	2.8106		3.8134	2.4437	3.0793	2.3238	3.7809
H7	2.3635	3.6928	1.0832	4.8738	2.0996	3.8134		5.7640	5.1704	3.0771	2.4201
H8	3.7068	2.0923	4.7708	1.0815	4.8358	2.4437	5.7640		1.8503	4.1257	5.8640
H9	2.9102	2.1093	4.3363	1.0816	4.7911	3.0793	5.1704	1.8503		4.3716	5.8625
H10	3.0330	2.6837	2.1173	3.6716	1.0808	2.3238	3.0771	4.1257	4.3716		1.8470
H11	3.7470	4.1212	2.0876	5.2766	1.0810	3.7809	2.4201	5.8640	5.8625	1.8470

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	123.077	S1	C2	H6	114.946
S1	C3	C5	128.305	S1	C3	H7	110.883
C2	S1	C3	102.729	C2	C4	H8	120.368
C2	C4	H9	122.020	C3	C5	H10	122.774
C3	C5	H11	119.832	C4	C2	H6	121.775
C5	C3	H7	120.812	H8	C4	H9	117.607
H10	C5	H11	117.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.095
2	C	-0.129
3	C	-0.168
4	C	-0.811
5	C	-0.764
6	H	0.434
7	H	0.362
8	H	0.266
9	H	0.347
10	H	0.359
11	H	0.199

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

	x	y	z	Total
	-0.056	0.895	0.141	0.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.282	1.582	-0.679
y	1.582	-37.268	1.167
z	-0.679	1.167	-40.890

Traceless
	x	y	z
x	5.797	1.582	-0.679
y	1.582	-0.182	1.167
z	-0.679	1.167	-5.615

Polar
3z²-r²	-11.230
x²-y²	3.986
xy	1.582
xz	-0.679
yz	1.167

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

	x	y	z
x	14.978	-0.275	-0.427
y	-0.275	10.724	0.016
z	-0.427	0.016	7.679

<r²> (average value of r²) Å²

<r²>	165.536
(<r²>)^1/2	12.866

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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