CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-44.376656
Energy at 298.15K	-44.389759
Nuclear repulsion energy	139.696916

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2957	73.40
2	A	3256	2941	62.19
3	A	3249	2935	103.25
4	A	3223	2912	16.98
5	A	3214	2904	7.61
6	A	3186	2879	56.27
7	A	3183	2876	50.92
8	A	1640	1482	4.69
9	A	1635	1477	0.11
10	A	1633	1475	13.44
11	A	1625	1468	0.73
12	A	1557	1406	1.65
13	A	1546	1397	0.78
14	A	1430	1292	33.18
15	A	1425	1287	24.39
16	A	1286	1161	7.24
17	A	1189	1074	18.18
18	A	1137	1027	0.07
19	A	1052	950	2.03
20	A	961	868	1.66
21	A	761	688	2.91
22	A	667	603	4.27
23	A	495	447	0.75
24	A	392	354	0.18
25	A	307	277	0.73
26	A	268	242	0.02
27	A	169	153	0.19
28	A	3284	2967	50.19
29	A	3269	2953	53.15
30	A	3259	2944	0.27
31	A	3237	2924	0.79
32	A	3176	2869	27.80
33	A	1626	1469	0.26
34	A	1624	1467	7.79
35	A	1616	1460	0.42
36	A	1540	1391	3.43
37	A	1455	1315	0.48
38	A	1378	1245	0.06
39	A	1208	1091	1.17
40	A	1135	1025	0.18
41	A	1027	928	0.08
42	A	1001	904	0.40
43	A	847	765	1.58
44	A	341	309	1.65
45	A	259	234	0.08
46	A	243	220	0.01
47	A	74	67	1.45
48	A	37	33	1.08

Unscaled Zero Point Vibrational Energy (zpe) 37696.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34054.9 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 HF/CEP-121G*

A	B	C
0.15746	0.05092	0.04947

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.740	0.940	0.000
C2	1.479	0.065	0.000
C3	-1.493	-0.886	1.274
C4	-1.493	-0.886	-1.274
S5	0.000	1.143	0.000
C6	-1.418	-0.030	0.000
H7	3.627	0.311	0.000
H8	-2.263	0.652	0.000
H9	-1.467	-0.267	2.164
H10	-1.467	-0.267	-2.164
H11	2.776	1.576	0.880
H12	2.776	1.576	-0.880
H13	1.470	-0.569	-0.879
H14	1.470	-0.569	0.879
H15	-2.419	-1.458	1.281
H16	-2.419	-1.458	-1.281
H17	-0.672	-1.597	1.329
H18	-0.672	-1.597	-1.329

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5348	4.7829	4.7829	2.7474	4.2692	1.0875	5.0116	4.8827	4.8827	1.0861	1.0861	2.1598	2.1598	5.8321	5.8321	4.4546	4.4546
C2	1.5348		3.3705	3.3705	1.8297	2.8981	2.1615	3.7882	3.6707	3.6707	2.1770	2.1770	1.0842	1.0842	4.3773	4.3773	3.0256	3.0256
C3	4.7829	3.3705		2.5476	2.8228	1.5366	5.4096	2.1410	1.0852	3.4937	4.9441	5.3784	3.6760	3.0055	1.0888	2.7774	1.0868	2.8197
C4	4.7829	3.3705	2.5476		2.8228	1.5366	5.4096	2.1410	3.4937	1.0852	5.3784	4.9441	3.0055	3.6760	2.7774	1.0888	2.8197	1.0868
S5	2.7474	1.8297	2.8228	2.8228		1.8398	3.7207	2.3159	2.9705	2.9705	2.9445	2.9445	2.4212	2.4212	3.7761	3.7761	3.1178	3.1178
C6	4.2692	2.8981	1.5366	1.5366	1.8398		5.0556	1.0869	2.1780	2.1780	4.5762	4.5762	3.0658	3.0658	2.1644	2.1644	2.1851	2.1851
H7	1.0875	2.1615	5.4096	5.4096	3.7207	5.0556		5.8998	5.5644	5.5644	1.7602	1.7602	2.4897	2.4897	6.4284	6.4284	4.8868	4.8868
H8	5.0116	3.7882	2.1410	2.1410	2.3159	1.0869	5.8998		2.4828	2.4828	5.1986	5.1986	4.0250	4.0250	2.4739	2.4739	3.0587	3.0587
H9	4.8827	3.6707	1.0852	3.4937	2.9705	2.1780	5.5644	2.4828		4.3290	4.8012	5.5380	4.2402	3.2197	1.7624	3.7682	1.7602	3.8212
H10	4.8827	3.6707	3.4937	1.0852	2.9705	2.1780	5.5644	2.4828	4.3290		5.5380	4.8012	3.2197	4.2402	3.7682	1.7624	3.8212	1.7602
H11	1.0861	2.1770	4.9441	5.3784	2.9445	4.5762	1.7602	5.1986	4.8012	5.5380		1.7599	3.0663	2.5115	6.0301	6.3931	4.7072	5.1802
H12	1.0861	2.1770	5.3784	4.9441	2.9445	4.5762	1.7602	5.1986	5.5380	4.8012	1.7599		2.5115	3.0663	6.3931	6.0301	5.1802	4.7072
H13	2.1598	1.0842	3.6760	3.0055	2.4212	3.0658	2.4897	4.0250	4.2402	3.2197	3.0663	2.5115		1.7585	4.5370	4.0097	3.2432	2.4177
H14	2.1598	1.0842	3.0055	3.6760	2.4212	3.0658	2.4897	4.0250	3.2197	4.2402	2.5115	3.0663	1.7585		4.0097	4.5370	2.4177	3.2432
H15	5.8321	4.3773	1.0888	2.7774	3.7761	2.1644	6.4284	2.4739	1.7624	3.7682	6.0301	6.3931	4.5370	4.0097		2.5626	1.7535	3.1439
H16	5.8321	4.3773	2.7774	1.0888	3.7761	2.1644	6.4284	2.4739	3.7682	1.7624	6.3931	6.0301	4.0097	4.5370	2.5626		3.1439	1.7535
H17	4.4546	3.0256	1.0868	2.8197	3.1178	2.1851	4.8868	3.0587	1.7602	3.8212	4.7072	5.1802	3.2432	2.4177	1.7535	3.1439		2.6573
H18	4.4546	3.0256	2.8197	1.0868	3.1178	2.1851	4.8868	3.0587	3.8212	1.7602	5.1802	4.7072	2.4177	3.2432	3.1439	1.7535	2.6573

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	109.172	C1	C2	H13	109.912
C1	C2	H14	109.912	C2	C1	H7	109.855
C2	C1	H11	111.170	C2	C1	H12	111.170
C2	S5	C6	104.328	C3	C6	C4	111.982
C3	C6	S5	113.139	C3	C6	H8	108.162
C4	C6	S5	113.139	C4	C6	H8	108.162
S5	C2	H13	109.725	S5	C2	H14	109.725
S5	C6	H8	101.497	C6	C3	H9	111.173
C6	C3	H15	109.878	C6	C3	H17	111.649
C6	C4	H10	111.173	C6	C4	H16	109.878
C6	C4	H18	111.649	H7	C1	H11	108.154
H7	C1	H12	108.154	H9	C3	H15	108.325
H9	C3	H17	108.271	H10	C4	H16	108.325
H10	C4	H18	108.271	H11	C1	H12	108.233
H13	C2	H14	108.382	H15	C3	H17	107.409
H16	C4	H18	107.409

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.523
2	C	-0.302
3	C	-0.523
4	C	-0.523
5	S	-0.067
6	C	-0.099
7	H	0.168
8	H	0.184
9	H	0.187
10	H	0.187
11	H	0.172
12	H	0.172
13	H	0.167
14	H	0.167
15	H	0.161
16	H	0.161
17	H	0.156
18	H	0.156

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

	x	y	z	Total
	0.018	-1.831	0.000	1.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.374	-0.039	0.000
y	-0.039	-50.066	0.000
z	0.000	0.000	-47.980

Traceless
	x	y	z
x	6.649	-0.039	0.000
y	-0.039	-4.889	0.000
z	0.000	0.000	-1.760

Polar
3z²-r²	-3.521
x²-y²	7.692
xy	-0.039
xz	0.000
yz	0.000

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

	x	y	z
x	12.923	0.937	0.000
y	0.937	10.403	0.000
z	0.000	0.000	9.660

<r²> (average value of r²) Å²

<r²>	214.371
(<r²>)^1/2	14.641

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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