CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-595.897617
Energy at 298.15K
HF Energy	-595.897617
Nuclear repulsion energy	313.991242

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3004	27.94
2	A'	3145	2996	24.06
3	A'	3130	2982	64.25
4	A'	3081	2935	3.21
5	A'	3077	2931	25.44
6	A'	3062	2916	31.75
7	A'	3055	2911	34.11
8	A'	1519	1447	14.57
9	A'	1507	1435	9.06
10	A'	1503	1431	6.23
11	A'	1492	1421	2.21
12	A'	1431	1364	8.98
13	A'	1427	1360	2.64
14	A'	1322	1259	18.57
15	A'	1305	1243	17.77
16	A'	1195	1138	6.05
17	A'	1110	1058	22.35
18	A'	1065	1015	1.41
19	A'	1012	964	4.11
20	A'	912	869	1.06
21	A'	714	681	0.80
22	A'	634	604	2.33
23	A'	479	457	1.31
24	A'	381	363	0.13
25	A'	299	285	1.06
26	A'	243	231	0.31
27	A'	159	151	0.12
28	A"	3152	3003	0.63
29	A"	3151	3002	43.94
30	A"	3128	2980	1.88
31	A"	3124	2976	0.18
32	A"	3052	2907	24.04
33	A"	1508	1436	9.95
34	A"	1496	1425	0.10
35	A"	1491	1420	4.34
36	A"	1414	1347	13.44
37	A"	1344	1281	0.02
38	A"	1280	1219	0.01
39	A"	1140	1086	0.92
40	A"	1061	1011	0.00
41	A"	966	920	0.24
42	A"	940	896	1.08
43	A"	798	760	3.63
44	A"	332	316	1.39
45	A"	248	236	0.06
46	A"	207	197	0.05
47	A"	83	79	1.67
48	A"	50i	48i	0.68

Unscaled Zero Point Vibrational Energy (zpe) 35637.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33948.4 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 wB97X-D/cc-pVDZ

A	B	C
0.15614	0.05185	0.05065

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.661	0.997	0.000
C2	1.480	0.028	0.000
C3	-1.382	-1.179	1.269
C4	-1.382	-1.179	-1.269
S5	-0.080	0.975	0.000
C6	-1.382	-0.325	0.000
H7	3.605	0.443	0.000
H8	-2.295	0.282	0.000
H9	-1.408	-0.557	2.167
H10	-1.408	-0.557	-2.167
H11	2.644	1.639	0.886
H12	2.644	1.639	-0.886
H13	1.523	-0.610	-0.886
H14	1.523	-0.610	0.886
H15	-2.258	-1.839	1.278
H16	-2.258	-1.839	-1.278
H17	-0.495	-1.819	1.319
H18	-0.495	-1.819	-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		1.5276	4.7642	4.7642	2.7414	4.2543	1.0944	5.0071	4.8656	4.8656	1.0939	1.0939	2.1597	2.1597	5.8199	5.8199	4.4308	4.4308
C2	1.5276		3.3560	3.3560	1.8248	2.8841	2.1647	3.7831	3.6582	3.6582	2.1757	2.1757	1.0936	1.0936	4.3693	4.3693	3.0089	3.0089
C3	4.7642	3.3560		2.5383	2.8192	1.5298	5.3955	2.1401	1.0929	3.4925	4.9300	5.3667	3.6626	2.9856	1.0959	2.7733	1.0946	2.8096
C4	4.7642	3.3560	2.5383		2.8192	1.5298	5.3955	2.1401	3.4925	1.0929	5.3667	4.9300	2.9856	3.6626	2.7733	1.0959	2.8096	1.0946
S5	2.7414	1.8248	2.8192	2.8192		1.8402	3.7231	2.3202	2.9681	2.9681	2.9409	2.9409	2.4230	2.4230	3.7806	3.7806	3.1173	3.1173
C6	4.2543	2.8841	1.5298	1.5298	1.8402		5.0458	1.0962	2.1799	2.1799	4.5670	4.5670	3.0514	3.0514	2.1658	2.1658	2.1811	2.1811
H7	1.0944	2.1647	5.3955	5.3955	3.7231	5.0458		5.9014	5.5522	5.5522	1.7713	1.7713	2.4952	2.4952	6.4192	6.4192	4.8644	4.8644
H8	5.0071	3.7831	2.1401	2.1401	2.3202	1.0962	5.9014		2.4876	2.4876	5.1980	5.1980	4.0200	4.0200	2.4767	2.4767	3.0647	3.0647
H9	4.8656	3.6582	1.0929	3.4925	2.9681	2.1799	5.5522	2.4876		4.3347	4.7844	5.5290	4.2337	3.1998	1.7758	3.7731	1.7733	3.8183
H10	4.8656	3.6582	3.4925	1.0929	2.9681	2.1799	5.5522	2.4876	4.3347		5.5290	4.7844	3.1998	4.2337	3.7731	1.7758	3.8183	1.7733
H11	1.0939	2.1757	4.9300	5.3667	2.9409	4.5670	1.7713	5.1980	4.7844	5.5290		1.7715	3.0751	2.5130	6.0232	6.3881	4.6905	5.1646
H12	1.0939	2.1757	5.3667	4.9300	2.9409	4.5670	1.7713	5.1980	5.5290	4.7844	1.7715		2.5130	3.0751	6.3881	6.0232	5.1646	4.6905
H13	2.1597	1.0936	3.6626	2.9856	2.4230	3.0514	2.4952	4.0200	4.2337	3.1998	3.0751	2.5130		1.7729	4.5270	3.9950	3.2248	2.3922
H14	2.1597	1.0936	2.9856	3.6626	2.4230	3.0514	2.4952	4.0200	3.1998	4.2337	2.5130	3.0751	1.7729		3.9950	4.5270	2.3922	3.2248
H15	5.8199	4.3693	1.0959	2.7733	3.7806	2.1658	6.4192	2.4767	1.7758	3.7731	6.0232	6.3881	4.5270	3.9950		2.5568	1.7631	3.1390
H16	5.8199	4.3693	2.7733	1.0959	3.7806	2.1658	6.4192	2.4767	3.7731	1.7758	6.3881	6.0232	3.9950	4.5270	2.5568		3.1390	1.7631
H17	4.4308	3.0089	1.0946	2.8096	3.1173	2.1811	4.8644	3.0647	1.7733	3.8183	4.6905	5.1646	3.2248	2.3922	1.7631	3.1390		2.6379
H18	4.4308	3.0089	2.8096	1.0946	3.1173	2.1811	4.8644	3.0647	3.8183	1.7733	5.1646	4.6905	2.3922	3.2248	3.1390	1.7631	2.6379

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	109.403	C1	C2	H13	109.855
C1	C2	H14	109.855	C2	C1	H7	110.204
C2	C1	H11	111.109	C2	C1	H12	111.109
C2	S5	C6	103.795	C3	C6	C4	112.118
C3	C6	S5	113.236	C3	C6	H8	108.032
C4	C6	S5	113.236	C4	C6	H8	108.032
S5	C2	H13	109.698	S5	C2	H14	109.698
S5	C6	H8	101.371	C6	C3	H9	111.345
C6	C3	H15	110.047	C6	C3	H17	111.337
C6	C4	H10	111.345	C6	C4	H16	110.047
C6	C4	H18	111.337	H7	C1	H11	108.084
H7	C1	H12	108.084	H9	C3	H15	108.450
H9	C3	H17	108.320	H10	C4	H16	108.450
H10	C4	H18	108.320	H11	C1	H12	108.136
H13	C2	H14	108.315	H15	C3	H17	107.202
H16	C4	H18	107.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.632
2	C	-0.267
3	C	-0.527
4	C	-0.527
5	S	0.003
6	C	-0.063
7	H	0.163
8	H	0.184
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.175
14	H	0.175
15	H	0.156
16	H	0.156
17	H	0.154
18	H	0.154

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

	x	y	z	Total
	0.124	-1.793	0.000	1.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.941	0.595	0.000
y	0.595	-49.849	0.000
z	0.000	0.000	-48.492

Traceless
	x	y	z
x	6.229	0.595	0.000
y	0.595	-4.132	0.000
z	0.000	0.000	-2.097

Polar
3z²-r²	-4.193
x²-y²	6.907
xy	0.595
xz	0.000
yz	0.000

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

	x	y	z
x	13.334	1.235	0.000
y	1.235	11.294	0.000
z	0.000	0.000	10.680

<r²> (average value of r²) Å²

<r²>	265.762
(<r²>)^1/2	16.302

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

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