CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.936905
Energy at 298.15K	-595.949568
Nuclear repulsion energy	314.788616

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3017	21.30
2	A	3147	3005	18.30
3	A	3133	2991	51.14
4	A	3074	2935	20.36
5	A	3071	2932	7.17
6	A	3066	2927	24.61
7	A	3059	2920	24.84
8	A	1509	1440	4.06
9	A	1504	1436	6.52
10	A	1500	1432	9.10
11	A	1485	1417	2.48
12	A	1418	1354	3.26
13	A	1409	1345	1.54
14	A	1298	1239	23.52
15	A	1289	1231	16.13
16	A	1191	1137	7.68
17	A	1102	1052	19.59
18	A	1055	1008	1.51
19	A	1005	959	3.88
20	A	914	873	0.83
21	A	715	683	0.45
22	A	631	603	1.49
23	A	469	448	1.52
24	A	366	349	0.09
25	A	287	274	0.91
26	A	247	236	0.18
27	A	158	151	0.27
28	A	3158	3015	0.85
29	A	3157	3014	31.90
30	A	3129	2987	1.07
31	A	3123	2982	3.85
32	A	3055	2917	16.77
33	A	1494	1426	2.83
34	A	1490	1423	5.85
35	A	1483	1416	0.56
36	A	1399	1336	7.87
37	A	1337	1276	0.70
38	A	1266	1208	0.10
39	A	1143	1091	1.18
40	A	1039	992	0.00
41	A	960	916	0.07
42	A	932	889	1.21
43	A	791	755	3.62
44	A	323	308	1.58
45	A	241	230	0.06
46	A	227	217	0.01
47	A	69	66	1.43
48	A	14	13	0.58

Unscaled Zero Point Vibrational Energy (zpe) 35544.0 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33933.9 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.15815	0.05205	0.05064

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	2.815	0.000
C2	0.549	1.357	0.000
C3	0.549	-1.713	1.266
C4	0.549	-1.713	-1.266
S5	-0.927	0.301	0.000
C6	-0.237	-1.391	0.000
H7	0.986	3.472	0.000
H8	-1.154	-1.990	0.000
H9	-0.033	-1.490	2.161
H10	-0.033	-1.490	-2.161
H11	-0.487	3.046	0.884
H12	-0.487	3.046	-0.884
H13	1.153	1.144	-0.886
H14	1.153	1.144	0.886
H15	0.820	-2.774	1.283
H16	0.820	-2.774	-1.283
H17	1.480	-1.140	1.312
H18	1.480	-1.140	-1.312

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5220	4.7215	4.7215	2.7204	4.2200	1.0930	4.9693	4.8190	4.8190	1.0926	1.0926	2.1586	2.1586	5.7773	5.7773	4.3858	4.3858
C2	1.5220		3.3204	3.3204	1.8152	2.8578	2.1593	3.7557	3.6214	3.6214	2.1697	2.1697	1.0928	1.0928	4.3335	4.3335	2.9704	2.9704
C3	4.7215	3.3204		2.5313	2.7993	1.5243	5.3545	2.1399	1.0913	3.4831	4.8852	5.3235	3.6267	2.9444	1.0949	2.7735	1.0935	2.7994
C4	4.7215	3.3204	2.5313		2.7993	1.5243	5.3545	2.1399	3.4831	1.0913	5.3235	4.8852	2.9444	3.6267	2.7735	1.0949	2.7994	1.0935
S5	2.7204	1.8152	2.7993	2.7993		1.8269	3.7032	2.3025	2.9455	2.9455	2.9172	2.9172	2.4128	2.4128	3.7616	3.7616	3.0970	3.0970
C6	4.2200	2.8578	1.5243	1.5243	1.8269		5.0137	1.0957	2.1729	2.1729	4.5306	4.5306	3.0232	3.0232	2.1621	2.1621	2.1750	2.1750
H7	1.0930	2.1593	5.3545	5.3545	3.7032	5.0137		5.8662	5.5069	5.5069	1.7698	1.7698	2.4961	2.4961	6.3777	6.3777	4.8203	4.8203
H8	4.9693	3.7557	2.1399	2.1399	2.3025	1.0957	5.8662		2.4852	2.4852	5.1566	5.1566	3.9911	3.9911	2.4807	2.4807	3.0625	3.0625
H9	4.8190	3.6214	1.0913	3.4831	2.9455	2.1729	5.5069	2.4852		4.3222	4.7340	5.4819	4.1985	3.1577	1.7742	3.7730	1.7701	3.8044
H10	4.8190	3.6214	3.4831	1.0913	2.9455	2.1729	5.5069	2.4852	4.3222		5.4819	4.7340	3.1577	4.1985	3.7730	1.7742	3.8044	1.7701
H11	1.0926	2.1697	4.8852	5.3235	2.9172	4.5306	1.7698	5.1566	4.7340	5.4819		1.7677	3.0722	2.5114	5.9778	6.3457	4.6451	5.1200
H12	1.0926	2.1697	5.3235	4.8852	2.9172	4.5306	1.7698	5.1566	5.4819	4.7340	1.7677		2.5114	3.0722	6.3457	5.9778	5.1200	4.6451
H13	2.1586	1.0928	3.6267	2.9444	2.4128	3.0232	2.4961	3.9911	4.1985	3.1577	3.0722	2.5114		1.7714	4.4899	3.9516	3.1865	2.3466
H14	2.1586	1.0928	2.9444	3.6267	2.4128	3.0232	2.4961	3.9911	3.1577	4.1985	2.5114	3.0722	1.7714		3.9516	4.4899	2.3466	3.1865
H15	5.7773	4.3335	1.0949	2.7735	3.7616	2.1621	6.3777	2.4807	1.7742	3.7730	5.9778	6.3457	4.4899	3.9516		2.5652	1.7617	3.1359
H16	5.7773	4.3335	2.7735	1.0949	3.7616	2.1621	6.3777	2.4807	3.7730	1.7742	6.3457	5.9778	3.9516	4.4899	2.5652		3.1359	1.7617
H17	4.3858	2.9704	1.0935	2.7994	3.0970	2.1750	4.8203	3.0625	1.7701	3.8044	4.6451	5.1200	3.1865	2.3466	1.7617	3.1359		2.6236
H18	4.3858	2.9704	2.7994	1.0935	3.0970	2.1750	4.8203	3.0625	3.8044	1.7701	5.1200	4.6451	2.3466	3.1865	3.1359	1.7617	2.6236

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	108.890	C1	C2	H13	110.203
C1	C2	H14	110.203	C2	C1	H7	110.242
C2	C1	H11	111.103	C2	C1	H12	111.103
C2	S5	C6	103.379	C3	C6	C4	112.258
C3	C6	S5	112.987	C3	C6	H8	108.412
C4	C6	S5	112.987	C4	C6	H8	108.412
S5	C2	H13	109.624	S5	C2	H14	109.624
S5	C6	H8	100.995	C6	C3	H9	111.271
C6	C3	H15	110.190	C6	C3	H17	111.302
C6	C4	H10	111.271	C6	C4	H16	110.190
C6	C4	H18	111.302	H7	C1	H11	108.146
H7	C1	H12	108.146	H9	C3	H15	108.491
H9	C3	H17	108.229	H10	C4	H16	108.491
H10	C4	H18	108.229	H11	C1	H12	107.987
H13	C2	H14	108.286	H15	C3	H17	107.221
H16	C4	H18	107.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	-0.252
3	C	-0.451
4	C	-0.451
5	S	-0.140
6	C	-0.058
7	H	0.146
8	H	0.147
9	H	0.158
10	H	0.158
11	H	0.161
12	H	0.161
13	H	0.150
14	H	0.150
15	H	0.142
16	H	0.142
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	1.618	-0.490	0.000	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.978	1.765	0.000
y	1.765	-42.629	0.000
z	0.000	0.000	-47.369

Traceless
	x	y	z
x	-2.979	1.765	0.000
y	1.765	5.044	0.000
z	0.000	0.000	-2.066

Polar
3z²-r²	-4.131
x²-y²	-5.349
xy	1.765
xz	0.000
yz	0.000

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

	x	y	z
x	9.856	-0.141	0.000
y	-0.141	13.367	0.000
z	0.000	0.000	9.641

<r²> (average value of r²) Å²

<r²>	264.366
(<r²>)^1/2	16.259

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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