CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/TZVP

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-553.924868
Energy at 298.15K	-553.930364
HF Energy	-553.924868
Nuclear repulsion energy	202.211083

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 HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3127	4.32
2	A	3255	3125	3.02
3	A	3191	3064	2.37
4	A	3177	3051	3.83
5	A	3166	3040	0.73
6	A	3161	3035	1.28
7	A	1672	1605	51.96
8	A	1662	1595	41.92
9	A	1423	1367	5.52
10	A	1420	1363	6.55
11	A	1308	1256	1.71
12	A	1292	1241	8.11
13	A	1062	1019	12.80
14	A	1034	992	11.97
15	A	1003	963	25.58
16	A	991	951	32.06
17	A	942	905	41.86
18	A	908	872	52.55
19	A	748	718	15.26
20	A	702	674	5.46
21	A	633	607	17.16
22	A	611	587	17.82
23	A	468	449	0.70
24	A	368	354	0.64
25	A	221	212	0.82
26	A	153	147	3.99
27	A	86	82	1.24

Unscaled Zero Point Vibrational Energy (zpe) 18956.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18200.5 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 HSEh1PBE/TZVP

A	B	C
0.26680	0.09204	0.07084

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.023	-0.966	0.010
C2	1.079	0.406	0.333
C3	-1.566	-0.210	-0.019
C4	2.286	0.534	-0.202
C5	-1.855	1.082	-0.129
H6	0.703	1.105	1.075
H7	-2.352	-0.953	0.069
H8	2.942	1.337	0.113
H9	2.660	-0.154	-0.951
H10	-1.095	1.844	-0.249
H11	-2.888	1.407	-0.111

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7618	1.7602	2.7237	2.7823	2.4267	2.3758	3.7202	2.9222	3.0357	3.7579
C2	1.7618		2.7386	1.3267	3.0459	1.0864	3.7000	2.0947	2.1129	2.6704	4.1152
C3	1.7602	2.7386		3.9277	1.3281	2.8421	1.0855	4.7684	4.3283	2.1199	2.0906
C4	2.7237	1.3267	3.9277		4.1778	2.1126	4.8784	1.0838	1.0839	3.6262	5.2480
C5	2.7823	3.0459	1.3281	4.1778		2.8279	2.1043	4.8104	4.7529	1.0832	1.0832
H6	2.4267	1.0864	2.8421	2.1126	2.8279		3.8192	2.4482	3.0857	2.3523	3.7942
H7	2.3758	3.7000	1.0855	4.8784	2.1043	3.8192		5.7689	5.1771	3.0835	2.4272
H8	3.7202	2.0947	4.7684	1.0838	4.8104	2.4482	5.7689		1.8535	4.0851	5.8352
H9	2.9222	2.1129	4.3283	1.0839	4.7529	3.0857	5.1771	1.8535		4.3112	5.8247
H10	3.0357	2.6704	2.1199	3.6262	1.0832	2.3523	3.0835	4.0851	4.3112		1.8508
H11	3.7579	4.1152	2.0906	5.2480	1.0832	3.7942	2.4272	5.8352	5.8247	1.8508

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	123.125	S1	C2	H6	114.790
S1	C3	C5	128.004	S1	C3	H7	110.977
C2	S1	C3	102.078	C2	C4	H8	120.344
C2	C4	H9	122.122	C3	C5	H10	122.753
C3	C5	H11	119.879	C4	C2	H6	121.884
C5	C3	H7	121.019	H8	C4	H9	117.529
H10	C5	H11	117.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	S	0.068
2	C	-0.230
3	C	-0.179
4	C	-0.256
5	C	-0.308
6	H	0.187
7	H	0.169
8	H	0.131
9	H	0.139
10	H	0.148
11	H	0.131

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

	x	y	z	Total
	-0.069	0.928	0.162	0.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.105	1.682	-0.738
y	1.682	-37.359	1.255
z	-0.738	1.255	-41.005

Traceless
	x	y	z
x	6.076	1.682	-0.738
y	1.682	-0.304	1.255
z	-0.738	1.255	-5.773

Polar
3z²-r²	-11.546
x²-y²	4.253
xy	1.682
xz	-0.738
yz	1.255

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

	x	y	z
x	13.970	-0.252	-0.577
y	-0.252	9.931	0.134
z	-0.577	0.134	6.196

<r²> (average value of r²) Å²

<r²>	165.642
(<r²>)^1/2	12.870

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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