CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.836964
Energy at 298.15K	-595.849713
Nuclear repulsion energy	313.347226

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3016	25.92
2	A	3139	3003	22.70
3	A	3126	2991	59.71
4	A	3071	2938	24.78
5	A	3065	2932	7.87
6	A	3063	2931	27.28
7	A	3056	2924	28.20
8	A	1533	1466	5.12
9	A	1529	1463	7.89
10	A	1526	1460	10.79
11	A	1513	1447	2.33
12	A	1440	1378	4.53
13	A	1434	1372	2.47
14	A	1316	1259	28.40
15	A	1311	1255	12.32
16	A	1197	1145	7.39
17	A	1110	1062	24.77
18	A	1064	1018	1.13
19	A	1010	966	4.22
20	A	911	871	1.00
21	A	706	676	0.60
22	A	623	596	2.15
23	A	467	446	1.77
24	A	370	354	0.09
25	A	289	276	1.01
26	A	255	244	0.21
27	A	160	153	0.22
28	A	3151	3015	0.57
29	A	3150	3014	41.61
30	A	3122	2986	3.21
31	A	3117	2982	3.93
32	A	3052	2920	17.93
33	A	1519	1453	3.89
34	A	1516	1450	6.33
35	A	1508	1443	0.46
36	A	1422	1360	8.74
37	A	1348	1290	0.66
38	A	1284	1228	0.17
39	A	1146	1096	1.32
40	A	1059	1013	0.07
41	A	965	924	0.05
42	A	939	899	1.74
43	A	805	770	4.94
44	A	323	309	1.69
45	A	250	239	0.04
46	A	234	224	0.04
47	A	73	69	1.25
48	A	49	47	0.97

Unscaled Zero Point Vibrational Energy (zpe) 35731.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34184.3 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 B3PW91/6-31G*

A	B	C
0.15700	0.05147	0.05012

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.726	0.765	0.000
C2	1.472	-0.103	0.000
C3	-1.468	-1.056	1.269
C4	-1.468	-1.056	-1.269
S5	0.000	0.980	0.000
C6	-1.406	-0.208	0.000
H7	3.621	0.133	0.000
H8	-2.264	0.478	0.000
H9	-1.453	-0.430	2.166
H10	-1.453	-0.430	-2.166
H11	2.763	1.407	0.886
H12	2.763	1.407	-0.886
H13	1.460	-0.745	-0.887
H14	1.460	-0.745	0.887
H15	-2.388	-1.654	1.280
H16	-2.388	-1.654	-1.280
H17	-0.625	-1.754	1.325
H18	-0.625	-1.754	-1.325

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5252	4.7451	4.7451	2.7345	4.2451	1.0959	4.9980	4.8564	4.8564	1.0951	1.0951	2.1613	2.1613	5.8004	5.8004	4.3971	4.3971
C2	1.5252		3.3408	3.3408	1.8271	2.8797	2.1628	3.7802	3.6542	3.6542	2.1758	2.1758	1.0955	1.0955	4.3524	4.3524	2.9802	2.9802
C3	4.7451	3.3408		2.5378	2.8128	1.5275	5.3785	2.1438	1.0941	3.4916	4.9112	5.3496	3.6493	2.9690	1.0976	2.7747	1.0960	2.8154
C4	4.7451	3.3408	2.5378		2.8128	1.5275	5.3785	2.1438	3.4916	1.0941	5.3496	4.9112	2.9690	3.6493	2.7747	1.0976	2.8154	1.0960
S5	2.7345	1.8271	2.8128	2.8128		1.8409	3.7193	2.3188	2.9651	2.9651	2.9333	2.9333	2.4281	2.4281	3.7791	3.7791	3.1025	3.1025
C6	4.2451	2.8797	1.5275	1.5275	1.8409		5.0391	1.0981	2.1779	2.1779	4.5584	4.5584	3.0478	3.0478	2.1665	2.1665	2.1811	2.1811
H7	1.0959	2.1628	5.3785	5.3785	3.7193	5.0391		5.8953	5.5463	5.5463	1.7734	1.7734	2.4963	2.4963	6.3991	6.3991	4.8326	4.8326
H8	4.9980	3.7802	2.1438	2.1438	2.3188	1.0981	5.8953		2.4845	2.4845	5.1886	5.1886	4.0185	4.0185	2.4898	2.4898	3.0698	3.0698
H9	4.8564	3.6542	1.0941	3.4916	2.9651	2.1779	5.5463	2.4845		4.3321	4.7742	5.5201	4.2316	3.1970	1.7774	3.7743	1.7740	3.8246
H10	4.8564	3.6542	3.4916	1.0941	2.9651	2.1779	5.5463	2.4845	4.3321		5.5201	4.7742	3.1970	4.2316	3.7743	1.7774	3.8246	1.7740
H11	1.0951	2.1758	4.9112	5.3496	2.9333	4.5584	1.7734	5.1886	4.7742	5.5201		1.7724	3.0786	2.5166	6.0056	6.3720	4.6554	5.1351
H12	1.0951	2.1758	5.3496	4.9112	2.9333	4.5584	1.7734	5.1886	5.5201	4.7742	1.7724		2.5166	3.0786	6.3720	6.0056	5.1351	4.6554
H13	2.1613	1.0955	3.6493	2.9690	2.4281	3.0478	2.4963	4.0185	4.2316	3.1970	3.0786	2.5166		1.7741	4.5086	3.9733	3.2030	2.3575
H14	2.1613	1.0955	2.9690	3.6493	2.4281	3.0478	2.4963	4.0185	3.1970	4.2316	2.5166	3.0786	1.7741		3.9733	4.5086	2.3575	3.2030
H15	5.8004	4.3524	1.0976	2.7747	3.7791	2.1665	6.3991	2.4898	1.7774	3.7743	6.0056	6.3720	4.5086	3.9733		2.5591	1.7663	3.1467
H16	5.8004	4.3524	2.7747	1.0976	3.7791	2.1665	6.3991	2.4898	3.7743	1.7774	6.3720	6.0056	3.9733	4.5086	2.5591		3.1467	1.7663
H17	4.3971	2.9802	1.0960	2.8154	3.1025	2.1811	4.8326	3.0698	1.7740	3.8246	4.6554	5.1351	3.2030	2.3575	1.7663	3.1467		2.6501
H18	4.3971	2.9802	2.8154	1.0960	3.1025	2.1811	4.8326	3.0698	3.8246	1.7740	5.1351	4.6554	2.3575	3.2030	3.1467	1.7663	2.6501

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	108.983	C1	C2	H13	110.037
C1	C2	H14	110.037	C2	C1	H7	110.128
C2	C1	H11	111.209	C2	C1	H12	111.209
C2	S5	C6	103.454	C3	C6	C4	112.345
C3	C6	S5	112.914	C3	C6	H8	108.365
C4	C6	S5	112.914	C4	C6	H8	108.365
S5	C2	H13	109.819	S5	C2	H14	109.819
S5	C6	H8	101.153	C6	C3	H9	111.279
C6	C3	H15	110.165	C6	C3	H17	111.419
C6	C4	H10	111.279	C6	C4	H16	110.165
C6	C4	H18	111.419	H7	C1	H11	108.068
H7	C1	H12	108.068	H9	C3	H15	108.383
H9	C3	H17	108.190	H10	C4	H16	108.383
H10	C4	H18	108.190	H11	C1	H12	108.039
H13	C2	H14	108.136	H15	C3	H17	107.264
H16	C4	H18	107.264

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.521	-0.276
2	C	-0.461	0.099
3	C	-0.500	-0.423
4	C	-0.500	-0.423
5	S	0.093	-0.364
6	C	-0.295	0.181
7	H	0.175	0.063
8	H	0.197	0.125
9	H	0.187	0.113
10	H	0.187	0.113
11	H	0.188	0.104
12	H	0.188	0.104
13	H	0.192	0.050
14	H	0.192	0.050
15	H	0.170	0.116
16	H	0.170	0.116
17	H	0.170	0.126
18	H	0.170	0.126

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

	x	y	z	Total
	0.042	-1.740	0.000	1.741
CHELPG
AIM
ESP	0.038	-1.727	0.000	1.728

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.210	0.171	0.000
y	0.171	-48.770	0.000
z	0.000	0.000	-47.576

Traceless
	x	y	z
x	5.962	0.171	0.000
y	0.171	-3.877	0.000
z	0.000	0.000	-2.086

Polar
3z²-r²	-4.171
x²-y²	6.559
xy	0.171
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>	266.881
(<r²>)^1/2	16.336

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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