CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.565042
Energy at 298.15K	-45.577636
Nuclear repulsion energy	137.179912

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	3095	3016	49.99
2	A	3073	2995	43.97
3	A	3065	2987	95.15
4	A	3026	2949	0.50
5	A	3021	2944	27.15
6	A	2990	2914	49.57
7	A	2983	2907	54.57
8	A	1529	1490	6.60
9	A	1526	1487	6.88
10	A	1520	1481	15.46
11	A	1504	1466	1.82
12	A	1438	1401	7.86
13	A	1435	1398	4.66
14	A	1297	1264	28.18
15	A	1292	1259	21.80
16	A	1189	1159	12.57
17	A	1101	1073	30.79
18	A	1061	1034	0.72
19	A	996	970	7.55
20	A	887	864	2.89
21	A	643	627	4.25
22	A	570	555	4.76
23	A	447	436	1.76
24	A	359	350	0.33
25	A	277	270	1.27
26	A	244	238	0.22
27	A	146	143	0.30
28	A	3104	3024	53.24
29	A	3091	3012	36.14
30	A	3076	2998	0.01
31	A	3054	2976	0.70
32	A	2977	2901	27.34
33	A	1515	1477	3.29
34	A	1513	1475	9.21
35	A	1506	1468	1.30
36	A	1421	1385	13.86
37	A	1343	1309	1.73
38	A	1269	1237	0.06
39	A	1136	1107	2.19
40	A	1042	1016	0.09
41	A	964	939	0.43
42	A	941	917	1.22
43	A	801	781	5.52
44	A	305	297	1.63
45	A	238	232	0.02
46	A	221	215	0.04
47	A	62	60	1.27
48	A	41	40	1.24

Unscaled Zero Point Vibrational Energy (zpe) 35166.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34270.1 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
0.14941	0.04856	0.04764

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.801	0.921	0.000
C2	1.525	0.051	0.000
C3	-1.522	-0.894	1.289
C4	-1.522	-0.894	-1.289
S5	0.000	1.203	0.000
C6	-1.480	-0.040	0.000
H7	3.694	0.280	0.000
H8	-2.327	0.658	0.000
H9	-1.501	-0.260	2.183
H10	-1.501	-0.260	-2.183
H11	2.842	1.563	0.888
H12	2.842	1.563	-0.888
H13	1.486	-0.583	-0.893
H14	1.486	-0.583	0.893
H15	-2.443	-1.496	1.311
H16	-2.443	-1.496	-1.311
H17	-0.673	-1.589	1.339
H18	-0.673	-1.589	-1.339

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5440	4.8621	4.8621	2.8149	4.3872	1.0992	5.1349	4.9665	4.9665	1.0969	1.0969	2.1883	2.1883	5.9209	5.9209	4.4894	4.4894
C2	1.5440		3.4408	3.4408	1.9118	3.0067	2.1803	3.9006	3.7446	3.7446	2.1930	2.1930	1.0957	1.0957	4.4564	4.4564	3.0514	3.0514
C3	4.8621	3.4408		2.5786	2.8939	1.5470	5.4991	2.1728	1.0958	3.5298	5.0235	5.4605	3.7287	3.0491	1.1008	2.8237	1.0982	2.8479
C4	4.8621	3.4408	2.5786		2.8939	1.5470	5.4991	2.1728	3.5298	1.0958	5.4605	5.0235	3.0491	3.7287	2.8237	1.1008	2.8479	1.0982
S5	2.8149	1.9118	2.8939	2.8939		1.9327	3.8073	2.3904	3.0266	3.0266	2.9989	2.9989	2.4886	2.4886	3.8693	3.8693	3.1683	3.1683
C6	4.3872	3.0067	1.5470	1.5470	1.9327		5.1834	1.0982	2.1943	2.1943	4.6941	4.6941	3.1442	3.1442	2.1831	2.1831	2.2005	2.2005
H7	1.0992	2.1803	5.4991	5.4991	3.8073	5.1834		6.0330	5.6605	5.6605	1.7782	1.7782	2.5334	2.5334	6.5216	6.5216	4.9344	4.9344
H8	5.1349	3.9006	2.1728	2.1728	2.3904	1.0982	6.0330		2.5086	2.5086	5.3223	5.3223	4.1081	4.1081	2.5245	2.5245	3.0952	3.0952
H9	4.9665	3.7446	1.0958	3.5298	3.0266	2.1943	5.6605	2.5086		4.3663	4.8845	5.6229	4.2996	3.2690	1.7818	3.8241	1.7787	3.8542
H10	4.9665	3.7446	3.5298	1.0958	3.0266	2.1943	5.6605	2.5086	4.3663		5.6229	4.8845	3.2690	4.2996	3.8241	1.7818	3.8542	1.7787
H11	1.0969	2.1930	5.0235	5.4605	2.9989	4.6941	1.7782	5.3223	4.8845	5.6229		1.7768	3.1012	2.5384	6.1207	6.4901	4.7419	5.2195
H12	1.0969	2.1930	5.4605	5.0235	2.9989	4.6941	1.7782	5.3223	5.6229	4.8845	1.7768		2.5384	3.1012	6.4901	6.1207	5.2195	4.7419
H13	2.1883	1.0957	3.7287	3.0491	2.4886	3.1442	2.5334	4.1081	4.2996	3.2690	3.1012	2.5384		1.7865	4.5963	4.0548	3.2637	2.4224
H14	2.1883	1.0957	3.0491	3.7287	2.4886	3.1442	2.5334	4.1081	3.2690	4.2996	2.5384	3.1012	1.7865		4.0548	4.5963	2.4224	3.2637
H15	5.9209	4.4564	1.1008	2.8237	3.8693	2.1831	6.5216	2.5245	1.7818	3.8241	6.1207	6.4901	4.5963	4.0548		2.6221	1.7731	3.1882
H16	5.9209	4.4564	2.8237	1.1008	3.8693	2.1831	6.5216	2.5245	3.8241	1.7818	6.4901	6.1207	4.0548	4.5963	2.6221		3.1882	1.7731
H17	4.4894	3.0514	1.0982	2.8479	3.1683	2.2005	4.9344	3.0952	1.7787	3.8542	4.7419	5.2195	3.2637	2.4224	1.7731	3.1882		2.6776
H18	4.4894	3.0514	2.8479	1.0982	3.1683	2.2005	4.9344	3.0952	3.8542	1.7787	5.2195	4.7419	2.4224	3.2637	3.1882	1.7731	2.6776

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.615	C1	C2	H13	110.850
C1	C2	H14	110.850	C2	C1	H7	110.008
C2	C1	H11	111.144	C2	C1	H12	111.144
C2	S5	C6	102.902	C3	C6	C4	112.905
C3	C6	S5	112.068	C3	C6	H8	109.278
C4	C6	S5	112.068	C4	C6	H8	109.278
S5	C2	H13	108.619	S5	C2	H14	108.619
S5	C6	H8	100.484	C6	C3	H9	111.110
C6	C3	H15	109.936	C6	C3	H17	111.460
C6	C4	H10	111.110	C6	C4	H16	109.936
C6	C4	H18	111.460	H7	C1	H11	108.131
H7	C1	H12	108.131	H9	C3	H15	108.416
H9	C3	H17	108.323	H10	C4	H16	108.416
H10	C4	H18	108.323	H11	C1	H12	108.175
H13	C2	H14	109.227	H15	C3	H17	107.472
H16	C4	H18	107.472

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.464
2	C	-0.468
3	C	-0.441
4	C	-0.441
5	S	0.220
6	C	-0.300
7	H	0.148
8	H	0.173
9	H	0.165
10	H	0.165
11	H	0.162
12	H	0.162
13	H	0.171
14	H	0.171
15	H	0.142
16	H	0.142
17	H	0.146
18	H	0.146

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

	x	y	z	Total
	-0.021	-1.947	0.000	1.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.337	0.169	0.000
y	0.169	-50.317	0.000
z	0.000	0.000	-48.019

Traceless
	x	y	z
x	6.831	0.169	0.000
y	0.169	-5.139	0.000
z	0.000	0.000	-1.692

Polar
3z²-r²	-3.384
x²-y²	7.980
xy	0.169
xz	0.000
yz	0.000

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

	x	y	z
x	14.434	1.188	0.000
y	1.188	11.209	0.000
z	0.000	0.000	10.116

<r²> (average value of r²) Å²

<r²>	221.475
(<r²>)^1/2	14.882

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: B3LYP/CEP-121G

States and conformations

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All results from a given calculation for C5H12S (Propane, 2-(ethylthio)-)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)