CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/TZVP

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 PBEPBEultrafine/TZVP

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-553.846670
Energy at 298.15K	-553.852005
HF Energy	-553.846670
Nuclear repulsion energy	200.595011

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3136	4.67
2	A	3168	3132	3.83
3	A	3103	3067	2.18
4	A	3089	3054	4.17
5	A	3084	3049	0.93
6	A	3077	3042	1.96
7	A	1602	1584	61.15
8	A	1593	1574	41.35
9	A	1378	1362	5.49
10	A	1374	1358	7.74
11	A	1265	1251	1.18
12	A	1249	1234	7.53
13	A	1025	1013	15.37
14	A	999	988	8.74
15	A	959	948	27.31
16	A	944	933	36.72
17	A	880	870	38.23
18	A	849	839	45.16
19	A	715	707	16.90
20	A	673	665	5.52
21	A	605	598	14.34
22	A	585	579	19.47
23	A	456	451	0.69
24	A	355	351	0.62
25	A	214	211	0.70
26	A	153	151	3.97
27	A	89	88	0.95

Unscaled Zero Point Vibrational Energy (zpe) 18326.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 18118.0 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 PBEPBEultrafine/TZVP

A	B	C
0.26845	0.08953	0.06924

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.963	0.008
C2	1.086	0.425	0.314
C3	-1.580	-0.222	-0.009
C4	2.323	0.530	-0.188
C5	-1.895	1.075	-0.133
H6	0.684	1.156	1.022
H7	-2.356	-0.984	0.101
H8	2.976	1.345	0.125
H9	2.723	-0.189	-0.905
H10	-1.146	1.854	-0.277
H11	-2.940	1.384	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7720	1.7714	2.7442	2.8058	2.4387	2.3861	3.7458	2.9489	3.0659	3.7862
C2	1.7720		2.7628	1.3384	3.0839	1.0940	3.7255	2.1102	2.1312	2.7159	4.1599
C3	1.7714	2.7628		3.9784	1.3397	2.8440	1.0932	4.8199	4.3958	2.1375	2.1064
C4	2.7442	1.3384	3.9784		4.2530	2.1308	4.9256	1.0912	1.0912	3.7142	5.3325
C5	2.8058	3.0839	1.3397	4.2530		2.8273	2.1225	4.8853	4.8501	1.0905	1.0906
H6	2.4387	1.0940	2.8440	2.1308	2.8273		3.8300	2.4681	3.1111	2.3509	3.8012
H7	2.3861	3.7255	1.0932	4.9256	2.1225	3.8300		5.8184	5.2384	3.1083	2.4474
H8	3.7458	2.1102	4.8199	1.0912	4.8853	2.4681	5.8184		1.8654	4.1729	5.9206
H9	2.9489	2.1312	4.3958	1.0912	4.8501	3.1111	5.2384	1.8654		4.4210	5.9331
H10	3.0659	2.7159	2.1375	3.7142	1.0905	2.3509	3.1083	4.1729	4.4210		1.8630
H11	3.7862	4.1599	2.1064	5.3325	1.0906	3.8012	2.4474	5.9206	5.9331	1.8630

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	123.233	S1	C2	H6	114.540
S1	C3	C5	128.279	S1	C3	H7	110.570
C2	S1	C3	102.467	C2	C4	H8	120.243
C2	C4	H9	122.283	C3	C5	H10	122.857
C3	C5	H11	119.808	C4	C2	H6	122.013
C5	C3	H7	121.151	H8	C4	H9	117.468
H10	C5	H11	117.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	S	0.088
2	C	-0.222
3	C	-0.186
4	C	-0.251
5	C	-0.290
6	H	0.177
7	H	0.162
8	H	0.126
9	H	0.132
10	H	0.140
11	H	0.124

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

	x	y	z	Total
	-0.087	0.796	0.175	0.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.595	1.562	-0.756
y	1.562	-37.368	1.186
z	-0.756	1.186	-41.282

Traceless
	x	y	z
x	5.731	1.562	-0.756
y	1.562	0.071	1.186
z	-0.756	1.186	-5.801

Polar
3z²-r²	-11.602
x²-y²	3.773
xy	1.562
xz	-0.756
yz	1.186

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

	x	y	z
x	14.979	-0.266	-0.539
y	-0.266	10.209	0.157
z	-0.539	0.157	6.254

<r²> (average value of r²) Å²

<r²>	168.834
(<r²>)^1/2	12.994

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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