CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.762274
Energy at 298.15K	-592.774811
Nuclear repulsion energy	305.393716

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3043	28.77
2	A	3038	3022	25.43
3	A	3032	3015	44.52
4	A	3013	2996	8.04
5	A	3005	2989	2.87
6	A	2979	2962	24.89
7	A	2970	2954	38.37
8	A	1538	1529	4.28
9	A	1536	1527	8.16
10	A	1532	1524	10.16
11	A	1502	1494	4.35
12	A	1431	1423	4.81
13	A	1425	1418	4.05
14	A	1271	1264	12.79
15	A	1267	1260	40.03
16	A	1179	1172	16.61
17	A	1085	1079	27.22
18	A	1043	1037	0.90
19	A	950	945	6.53
20	A	851	846	3.56
21	A	601	597	3.63
22	A	549	545	4.14
23	A	434	432	3.09
24	A	357	355	0.48
25	A	276	274	1.37
26	A	260	258	0.23
27	A	149	149	0.35
28	A	3077	3060	29.30
29	A	3055	3039	18.87
30	A	3045	3028	1.71
31	A	3021	3005	1.56
32	A	2964	2948	12.64
33	A	1525	1517	4.01
34	A	1522	1514	5.56
35	A	1516	1508	0.26
36	A	1416	1408	9.32
37	A	1340	1332	2.04
38	A	1270	1263	0.57
39	A	1103	1097	3.41
40	A	1022	1017	0.06
41	A	961	956	2.00
42	A	937	932	0.10
43	A	790	786	6.12
44	A	302	300	1.60
45	A	245	244	0.01
46	A	237	236	0.04
47	A	74	74	2.24
48	A	44	44	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34899.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34707.7 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 BLYP/3-21G

A	B	C
0.14753	0.04865	0.04791

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.805	0.732	0.000
C2	1.532	-0.147	0.000
C3	-1.502	-1.069	1.290
C4	-1.502	-1.069	-1.290
S5	0.000	1.037	0.000
C6	-1.488	-0.218	0.000
H7	3.702	0.089	0.000
H8	-2.344	0.476	0.000
H9	-1.502	-0.425	2.182
H10	-1.502	-0.425	-2.182
H11	2.834	1.374	0.894
H12	2.834	1.374	-0.894
H13	1.482	-0.774	-0.900
H14	1.482	-0.774	0.900
H15	-2.405	-1.706	1.309
H16	-2.405	-1.706	-1.309
H17	-0.621	-1.730	1.332
H18	-0.621	-1.730	-1.332

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5462	4.8432	4.8432	2.8214	4.3970	1.1038	5.1555	4.9651	4.9651	1.1014	1.1014	2.1975	2.1975	5.8993	5.8993	4.4235	4.4235
C2	1.5462		3.4238	3.4238	1.9360	3.0215	2.1827	3.9261	3.7481	3.7481	2.1920	2.1920	1.0988	1.0988	4.4329	4.4329	2.9860	2.9860
C3	4.8432	3.4238		2.5799	2.8908	1.5457	5.4853	2.1820	1.1005	3.5314	4.9923	5.4350	3.7131	3.0236	1.1053	2.8242	1.1024	2.8437
C4	4.8432	3.4238	2.5799		2.8908	1.5457	5.4853	2.1820	3.5314	1.1005	5.4350	4.9923	3.0236	3.7131	2.8242	1.1053	2.8437	1.1024
S5	2.8214	1.9360	2.8908	2.8908		1.9469	3.8216	2.4105	3.0260	3.0260	2.9905	2.9905	2.5075	2.5075	3.8760	3.8760	3.1330	3.1330
C6	4.3970	3.0215	1.5457	1.5457	1.9469		5.1996	1.1018	2.1920	2.1920	4.6919	4.6919	3.1532	3.1532	2.1837	2.1837	2.1940	2.1940
H7	1.1038	2.1827	5.4853	5.4853	3.8216	5.1996		6.0588	5.6669	5.6669	1.7902	1.7902	2.5467	2.5467	6.4991	6.4991	4.8753	4.8753
H8	5.1555	3.9261	2.1820	2.1820	2.4105	1.1018	6.0588		2.5064	2.5064	5.3308	5.3308	4.1247	4.1247	2.5452	2.5452	3.1002	3.1002
H9	4.9651	3.7481	1.1005	3.5314	3.0260	2.1920	5.6669	2.5064		4.3643	4.8678	5.6128	4.3046	3.2666	1.7940	3.8268	1.7900	3.8507
H10	4.9651	3.7481	3.5314	1.1005	3.0260	2.1920	5.6669	2.5064	4.3643		5.6128	4.8678	3.2666	4.3046	3.8268	1.7940	3.8507	1.7900
H11	1.1014	2.1920	4.9923	5.4350	2.9905	4.6919	1.7902	5.3308	4.8678	5.6128		1.7890	3.1086	2.5381	6.0913	6.4644	4.6645	5.1500
H12	1.1014	2.1920	5.4350	4.9923	2.9905	4.6919	1.7902	5.3308	5.6128	4.8678	1.7890		2.5381	3.1086	6.4644	6.0913	5.1500	4.6645
H13	2.1975	1.0988	3.7131	3.0236	2.5075	3.1532	2.5467	4.1247	4.3046	3.2666	3.1086	2.5381		1.8006	4.5672	4.0181	3.2118	2.3494
H14	2.1975	1.0988	3.0236	3.7131	2.5075	3.1532	2.5467	4.1247	3.2666	4.3046	2.5381	3.1086	1.8006		4.0181	4.5672	2.3494	3.2118
H15	5.8993	4.4329	1.1053	2.8242	3.8760	2.1837	6.4991	2.5452	1.7940	3.8268	6.0913	6.4644	4.5672	4.0181		2.6181	1.7851	3.1874
H16	5.8993	4.4329	2.8242	1.1053	3.8760	2.1837	6.4991	2.5452	3.8268	1.7940	6.4644	6.0913	4.0181	4.5672	2.6181		3.1874	1.7851
H17	4.4235	2.9860	1.1024	2.8437	3.1330	2.1940	4.8753	3.1002	1.7900	3.8507	4.6645	5.1500	3.2118	2.3494	1.7851	3.1874		2.6634
H18	4.4235	2.9860	2.8437	1.1024	3.1330	2.1940	4.8753	3.1002	3.8507	1.7900	5.1500	4.6645	2.3494	3.2118	3.1874	1.7851	2.6634

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	107.710	C1	C2	H13	111.242
C1	C2	H14	111.242	C2	C1	H7	109.782
C2	C1	H11	110.649	C2	C1	H12	110.649
C2	S5	C6	102.182	C3	C6	C4	113.140
C3	C6	S5	111.211	C3	C6	H8	109.880
C4	C6	S5	111.211	C4	C6	H8	109.880
S5	C2	H13	108.243	S5	C2	H14	108.243
S5	C6	H8	100.834	C6	C3	H9	110.737
C6	C3	H15	109.808	C6	C3	H17	110.779
C6	C4	H10	110.737	C6	C4	H16	109.808
C6	C4	H18	110.779	H7	C1	H11	108.547
H7	C1	H12	108.547	H9	C3	H15	108.836
H9	C3	H17	108.695	H10	C4	H16	108.836
H10	C4	H18	108.695	H11	C1	H12	108.606
H13	C2	H14	110.037	H15	C3	H17	107.914
H16	C4	H18	107.914

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.525
2	C	-0.565
3	C	-0.503
4	C	-0.503
5	S	0.189
6	C	-0.417
7	H	0.185
8	H	0.216
9	H	0.195
10	H	0.195
11	H	0.197
12	H	0.197
13	H	0.209
14	H	0.209
15	H	0.180
16	H	0.180
17	H	0.182
18	H	0.182

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

	x	y	z	Total
	0.051	-1.936	0.000	1.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.643	0.373	0.000
y	0.373	-49.650	0.000
z	0.000	0.000	-48.095

Traceless
	x	y	z
x	6.230	0.373	0.000
y	0.373	-4.281	0.000
z	0.000	0.000	-1.948

Polar
3z²-r²	-3.897
x²-y²	7.007
xy	0.373
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	279.008
(<r²>)^1/2	16.704

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

using model chemistry: BLYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (Propane, 2-(ethylthio)-)

using model chemistry: BLYP/3-21G

States and conformations

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