CCCBDB calculation results Page

using model chemistry: HF/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 HF/CEP-121G*

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

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

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.881
C2	0.000	1.369	-0.263
C3	0.000	-1.369	-0.263
C4	0.778	2.432	-0.109
C5	-0.778	-2.432	-0.109
H6	-0.722	1.312	-1.062
H7	0.722	-1.312	-1.062
H8	0.692	3.273	-0.778
H9	1.505	2.499	0.683
H10	-0.692	-3.273	-0.778
H11	-1.505	-2.499	0.683

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7837	1.7837	2.7384	2.7384	2.4530	2.4530	3.7341	2.9239	3.7341	2.9239
C2	1.7837		2.7372	1.3262	3.8821	1.0782	2.8888	2.0907	2.1066	4.7211	4.2566
C3	1.7837	2.7372		3.8821	1.3262	2.8888	1.0782	4.7211	4.2566	2.0907	2.1066
C4	2.7384	1.3262	3.8821		5.1061	2.0999	3.8634	1.0780	1.0777	5.9288	5.4910
C5	2.7384	3.8821	1.3262	5.1061		3.8634	2.0999	5.9288	5.4910	1.0780	1.0777
H6	2.4530	1.0782	2.8888	2.0999	3.8634		2.9948	2.4341	3.0679	4.5938	4.2642
H7	2.4530	2.8888	1.0782	3.8634	2.0999	2.9948		4.5938	4.2642	2.4341	3.0679
H8	3.7341	2.0907	4.7211	1.0780	5.9288	2.4341	4.5938		1.8425	6.6907	6.3465
H9	2.9239	2.1066	4.2566	1.0777	5.4910	3.0679	4.2642	1.8425		6.3465	5.8344
H10	3.7341	4.7211	2.0907	5.9288	1.0780	4.5938	2.4341	6.6907	6.3465		1.8425
H11	2.9239	4.2566	2.1066	5.4910	1.0777	4.2642	3.0679	6.3465	5.8344	1.8425

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	122.743	S1	C2	H6	115.784
S1	C3	C5	122.743	S1	C3	H7	115.784
C2	S1	C3	100.224	C2	C4	H8	120.476
C2	C4	H9	122.068	C3	C5	H10	120.476
C3	C5	H11	122.068	C4	C2	H6	121.360
C5	C3	H7	121.360	H8	C4	H9	117.452
H10	C5	H11	117.452

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-35.332782
Energy at 298.15K	-35.338490
HF Energy	-35.332782
Nuclear repulsion energy	79.595813

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3407	3078	19.19	68.56	0.61	0.76
2	A	3404	3075	12.92	73.26	0.68	0.81
3	A	3350	3027	9.50	154.38	0.26	0.41
4	A	3345	3022	10.65	90.98	0.38	0.55
5	A	3313	2993	4.65	78.90	0.30	0.47
6	A	3307	2988	7.91	86.74	0.18	0.30
7	A	1784	1612	30.46	38.96	0.40	0.57
8	A	1777	1605	28.56	76.16	0.08	0.14
9	A	1538	1389	7.31	25.00	0.30	0.46
10	A	1529	1381	6.72	42.20	0.44	0.62
11	A	1408	1272	2.61	25.92	0.17	0.30
12	A	1399	1264	15.11	19.29	0.36	0.53
13	A	1144	1034	7.03	6.30	0.75	0.85
14	A	1118	1010	20.65	1.98	0.71	0.83
15	A	1099	992	27.96	2.57	0.75	0.86
16	A	1088	983	32.42	2.06	0.53	0.69
17	A	1072	968	36.61	4.76	0.75	0.86
18	A	1027	928	57.37	5.74	0.75	0.86
19	A	801	724	10.11	1.57	0.47	0.64
20	A	742	671	2.28	5.57	0.12	0.22
21	A	684	618	24.23	2.85	0.75	0.86
22	A	654	591	14.62	6.36	0.57	0.72
23	A	479	433	0.49	6.82	0.75	0.86
24	A	394	356	0.43	4.78	0.24	0.39
25	A	231	209	1.39	4.07	0.65	0.79
26	A	137	124	3.86	5.56	0.75	0.86
27	A	89	80	1.75	10.93	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 20160.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 18212.8 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 HF/CEP-121G*

A	B	C
0.25189	0.09297	0.07132

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.013	-0.990	0.002
C2	1.115	0.346	0.411
C3	-1.571	-0.182	-0.039
C4	2.241	0.573	-0.252
C5	-1.823	1.119	-0.115
H6	0.849	0.920	1.284
H7	-2.377	-0.896	0.001
H8	2.929	1.332	0.084
H9	2.512	0.011	-1.130
H10	-1.049	1.864	-0.177
H11	-2.843	1.466	-0.120

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7791	1.7783	2.7330	2.7985	2.4471	2.3918	3.7281	2.9200	3.0499	3.7689
C2	1.7791		2.7738	1.3258	3.0838	1.0782	3.7290	2.0901	2.1065	2.7080	4.1483
C3	1.7783	2.7738		3.8911	1.3269	2.9697	1.0781	4.7488	4.2301	2.1155	2.0837
C4	2.7330	1.3258	3.8911		4.1030	2.1013	4.8524	1.0782	1.0774	3.5346	5.1637
C5	2.7985	3.0838	1.3269	4.1030		3.0231	2.0927	4.7613	4.5885	1.0765	1.0775
H6	2.4471	1.0782	2.9697	2.1013	3.0231		3.9181	2.4360	3.0689	2.5744	3.9883
H7	2.3918	3.7290	1.0781	4.8524	2.0927	3.9181		5.7553	5.0993	3.0680	2.4109
H8	3.7281	2.0901	4.7488	1.0782	4.7613	2.4360	5.7553		1.8423	4.0217	5.7775
H9	2.9200	2.1065	4.2301	1.0774	4.5885	3.0689	5.0993	1.8423		4.1259	5.6407
H10	3.0499	2.7080	2.1155	3.5346	1.0765	2.5744	3.0680	4.0217	4.1259		1.8389
H11	3.7689	4.1483	2.0837	5.1637	1.0775	3.9883	2.4109	5.7775	5.6407	1.8389

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	122.665	S1	C2	H6	115.650
S1	C3	C5	128.048	S1	C3	H7	111.356
C2	S1	C3	102.473	C2	C4	H8	120.433
C2	C4	H9	122.113	C3	C5	H10	122.988
C3	C5	H11	119.779	C4	C2	H6	121.532
C5	C3	H7	120.595	H8	C4	H9	117.450
H10	C5	H11	117.233

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.027
2	C	-0.196
3	C	-0.147
4	C	-0.404
5	C	-0.461
6	H	0.228
7	H	0.221
8	H	0.187
9	H	0.206
10	H	0.206
11	H	0.187

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

	x	y	z	Total
	0.008	1.309	0.130	1.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.907	2.075	-0.730
y	2.075	-37.389	1.331
z	-0.730	1.331	-40.106

Traceless
	x	y	z
x	6.841	2.075	-0.730
y	2.075	-1.383	1.331
z	-0.730	1.331	-5.458

Polar
3z²-r²	-10.916
x²-y²	5.482
xy	2.075
xz	-0.730
yz	1.331

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

	x	y	z
x	12.358	-0.016	-0.865
y	-0.016	9.627	0.054
z	-0.865	0.054	6.089

<r²> (average value of r²) Å²

<r²>	127.268
(<r²>)^1/2	11.281

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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