CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-595.930378
Energy at 298.15K	-595.943168
Nuclear repulsion energy	314.116058

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3012	24.99
2	A	3152	3000	21.20
3	A	3139	2988	57.96
4	A	3083	2934	8.07
5	A	3082	2933	21.36
6	A	3071	2923	30.36
7	A	3065	2917	32.63
8	A	1515	1442	7.62
9	A	1512	1439	12.32
10	A	1508	1436	10.71
11	A	1496	1424	1.37
12	A	1426	1357	6.90
13	A	1421	1352	3.57
14	A	1309	1246	24.55
15	A	1304	1241	12.23
16	A	1192	1134	6.80
17	A	1107	1054	22.79
18	A	1062	1011	1.65
19	A	1011	962	4.46
20	A	914	870	1.04
21	A	713	679	0.62
22	A	630	599	2.07
23	A	469	447	1.46
24	A	372	354	0.12
25	A	291	277	1.03
26	A	255	243	0.22
27	A	161	153	0.22
28	A	3163	3011	0.15
29	A	3162	3010	37.62
30	A	3135	2984	2.61
31	A	3132	2981	1.53
32	A	3060	2913	22.17
33	A	1502	1430	5.81
34	A	1498	1426	7.45
35	A	1491	1419	0.92
36	A	1408	1340	13.59
37	A	1338	1273	0.23
38	A	1275	1214	0.02
39	A	1145	1090	1.16
40	A	1054	1003	0.01
41	A	963	916	0.11
42	A	935	890	1.34
43	A	802	763	3.78
44	A	325	309	1.52
45	A	249	237	0.02
46	A	233	221	0.03
47	A	73	69	1.29
48	A	48	45	1.04

Unscaled Zero Point Vibrational Energy (zpe) 35706.0 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33985.0 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 mPW1PW91/6-31+G**

A	B	C
0.15751	0.05176	0.05041

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.720	0.758	0.000
C2	1.465	-0.104	0.000
C3	-1.464	-1.052	1.266
C4	-1.464	-1.052	-1.266
S5	0.000	0.979	0.000
C6	-1.402	-0.205	0.000
H7	3.611	0.125	0.000
H8	-2.257	0.480	0.000
H9	-1.445	-0.428	2.162
H10	-1.445	-0.428	-2.162
H11	2.760	1.399	0.884
H12	2.760	1.399	-0.884
H13	1.451	-0.744	-0.886
H14	1.451	-0.744	0.886
H15	-2.384	-1.646	1.278
H16	-2.384	-1.646	-1.278
H17	-0.625	-1.753	1.319
H18	-0.625	-1.753	-1.319

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5227	4.7315	4.7315	2.7290	4.2330	1.0935	4.9852	4.8403	4.8403	1.0929	1.0929	2.1573	2.1573	5.7850	5.7850	4.3864	4.3864
C2	1.5227		3.3288	3.3288	1.8219	2.8686	2.1586	3.7679	3.6396	3.6396	2.1720	2.1720	1.0933	1.0933	4.3390	4.3390	2.9717	2.9717
C3	4.7315	3.3288		2.5328	2.8061	1.5251	5.3617	2.1408	1.0919	3.4850	4.8983	5.3361	3.6363	2.9552	1.0952	2.7699	1.0938	2.8071
C4	4.7315	3.3288	2.5328		2.8061	1.5251	5.3617	2.1408	3.4850	1.0919	5.3361	4.8983	2.9552	3.6363	2.7699	1.0952	2.8071	1.0938
S5	2.7290	1.8219	2.8061	2.8061		1.8350	3.7111	2.3119	2.9570	2.9570	2.9282	2.9282	2.4206	2.4206	3.7694	3.7694	3.0980	3.0980
C6	4.2330	2.8686	1.5251	1.5251	1.8350		5.0242	1.0961	2.1742	2.1742	4.5468	4.5468	3.0353	3.0353	2.1620	2.1620	2.1773	2.1773
H7	1.0935	2.1586	5.3617	5.3617	3.7111	5.0242		5.8796	5.5268	5.5268	1.7696	1.7696	2.4919	2.4919	6.3809	6.3809	4.8186	4.8186
H8	4.9852	3.7679	2.1408	2.1408	2.3119	1.0961	5.8796		2.4823	2.4823	5.1766	5.1766	4.0042	4.0042	2.4838	2.4838	3.0647	3.0647
H9	4.8403	3.6396	1.0919	3.4850	2.9570	2.1742	5.5268	2.4823		4.3245	4.7592	5.5045	4.2162	3.1797	1.7740	3.7681	1.7709	3.8141
H10	4.8403	3.6396	3.4850	1.0919	2.9570	2.1742	5.5268	2.4823	4.3245		5.5045	4.7592	3.1797	4.2162	3.7681	1.7740	3.8141	1.7709
H11	1.0929	2.1720	4.8983	5.3361	2.9282	4.5468	1.7696	5.1766	4.7592	5.5045		1.7689	3.0728	2.5112	5.9905	6.3566	4.6460	5.1238
H12	1.0929	2.1720	5.3361	4.8983	2.9282	4.5468	1.7696	5.1766	5.5045	4.7592	1.7689		2.5112	3.0728	6.3566	5.9905	5.1238	4.6460
H13	2.1573	1.0933	3.6363	2.9552	2.4206	3.0353	2.4919	4.0042	4.2162	3.1797	3.0728	2.5112		1.7726	4.4948	3.9589	3.1928	2.3487
H14	2.1573	1.0933	2.9552	3.6363	2.4206	3.0353	2.4919	4.0042	3.1797	4.2162	2.5112	3.0728	1.7726		3.9589	4.4948	2.3487	3.1928
H15	5.7850	4.3390	1.0952	2.7699	3.7694	2.1620	6.3809	2.4838	1.7740	3.7681	5.9905	6.3566	4.4948	3.9589		2.5555	1.7625	3.1384
H16	5.7850	4.3390	2.7699	1.0952	3.7694	2.1620	6.3809	2.4838	3.7681	1.7740	6.3566	5.9905	3.9589	4.4948	2.5555		3.1384	1.7625
H17	4.3864	2.9717	1.0938	2.8071	3.0980	2.1773	4.8186	3.0647	1.7709	3.8141	4.6460	5.1238	3.1928	2.3487	1.7625	3.1384		2.6387
H18	4.3864	2.9717	2.8071	1.0938	3.0980	2.1773	4.8186	3.0647	3.8141	1.7709	5.1238	4.6460	2.3487	3.1928	3.1384	1.7625	2.6387

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	109.034	C1	C2	H13	110.017
C1	C2	H14	110.017	C2	C1	H7	110.112
C2	C1	H11	111.216	C2	C1	H12	111.216
C2	S5	C6	103.338	C3	C6	C4	112.271
C3	C6	S5	112.929	C3	C6	H8	108.406
C4	C6	S5	112.929	C4	C6	H8	108.406
S5	C2	H13	109.724	S5	C2	H14	109.724
S5	C6	H8	101.125	C6	C3	H9	111.285
C6	C3	H15	110.109	C6	C3	H17	111.416
C6	C4	H10	111.285	C6	C4	H16	110.109
C6	C4	H18	111.416	H7	C1	H11	108.063
H7	C1	H12	108.063	H9	C3	H15	108.406
H9	C3	H17	108.235	H10	C4	H16	108.406
H10	C4	H18	108.235	H11	C1	H12	108.051
H13	C2	H14	108.315	H15	C3	H17	107.250
H16	C4	H18	107.250

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.679
2	C	-0.280
3	C	-0.610
4	C	-0.610
5	S	-0.016
6	C	0.052
7	H	0.173
8	H	0.197
9	H	0.183
10	H	0.183
11	H	0.184
12	H	0.184
13	H	0.188
14	H	0.188
15	H	0.166
16	H	0.166
17	H	0.165
18	H	0.165

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

	x	y	z	Total
	0.019	-1.775	0.000	1.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.909	0.125	0.000
y	0.125	-49.791	0.000
z	0.000	0.000	-48.458

Traceless
	x	y	z
x	6.215	0.125	0.000
y	0.125	-4.108	0.000
z	0.000	0.000	-2.107

Polar
3z²-r²	-4.214
x²-y²	6.882
xy	0.125
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>	266.143
(<r²>)^1/2	16.314

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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