CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-595.997837
Energy at 298.15K	-596.010372
HF Energy	-595.997837
Nuclear repulsion energy	298.763199

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3001	26.42
2	A'	3105	2997	37.93
3	A'	3038	2931	29.46
4	A'	3037	2931	30.91
5	A'	3033	2927	30.63
6	A'	3028	2922	34.84
7	A'	3022	2916	15.32
8	A'	1519	1466	1.84
9	A'	1516	1463	1.22
10	A'	1503	1450	0.27
11	A'	1495	1443	1.52
12	A'	1487	1435	9.17
13	A'	1416	1366	0.75
14	A'	1412	1363	0.72
15	A'	1367	1319	0.43
16	A'	1296	1250	19.15
17	A'	1244	1201	47.20
18	A'	1116	1077	2.28
19	A'	1061	1024	3.57
20	A'	1045	1009	0.08
21	A'	989	954	3.85
22	A'	903	871	1.97
23	A'	760	734	2.27
24	A'	687	663	1.12
25	A'	369	356	0.26
26	A'	294	283	0.59
27	A'	259	249	0.77
28	A'	99	96	0.33
29	A"	3122	3013	28.06
30	A"	3103	2995	64.25
31	A"	3081	2974	0.54
32	A"	3077	2969	16.80
33	A"	3060	2953	2.23
34	A"	1512	1459	5.12
35	A"	1504	1451	5.60
36	A"	1321	1275	0.20
37	A"	1265	1221	0.00
38	A"	1241	1198	0.02
39	A"	1058	1021	0.68
40	A"	1030	994	0.15
41	A"	859	829	0.04
42	A"	780	753	3.74
43	A"	737	712	2.61
44	A"	240	232	0.05
45	A"	235	227	0.10
46	A"	113	109	1.02
47	A"	66	64	0.56
48	A"	42	40	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35326.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34090.2 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 TPSSh/6-31G(2df,p)

A	B	C
0.38378	0.03385	0.03204

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.373	2.285	0.000
H2	3.468	2.268	0.000
H3	2.040	2.834	0.886
H4	2.040	2.834	-0.886
C5	1.828	0.858	0.000
H6	2.167	0.313	-0.887
H7	2.167	0.313	0.887
S8	0.000	0.890	0.000
C9	-0.333	-0.907	0.000
H10	0.133	-1.350	-0.888
H11	0.133	-1.350	0.888
C12	-1.842	-1.166	0.000
H13	-2.290	-0.689	0.879
H14	-2.290	-0.689	-0.879
C15	-2.163	-2.665	0.000
H16	-1.749	-3.160	-0.885
H17	-1.749	-3.160	0.885
H18	-3.245	-2.831	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0951	1.0941	1.0941	1.5278	2.1722	2.1722	2.7527	4.1847	4.3606	4.3606	5.4474	5.6005	5.6005	6.7140	6.8861	6.8861	7.5983
H2	1.0951		1.7733	1.7733	2.1626	2.5099	2.5099	3.7315	4.9523	4.9992	4.9992	6.3231	6.5325	6.5325	7.4859	7.5798	7.5798	8.4296
H3	1.0941	1.7733		1.7721	2.1761	3.0848	2.5241	2.9541	4.5179	4.9279	4.5977	5.6440	5.5827	5.8551	6.9778	7.3088	7.0909	7.7979
H4	1.0941	1.7733	1.7721		2.1761	2.5241	3.0848	2.9541	4.5179	4.5977	4.9279	5.6440	5.8551	5.5827	6.9778	7.0909	7.3088	7.7979
C5	1.5278	2.1626	2.1761	2.1761		1.0950	1.0950	1.8282	2.7901	2.9211	2.9211	4.1908	4.4864	4.4864	5.3235	5.4514	5.4514	6.2724
H6	2.1722	2.5099	3.0848	2.5241	1.0950		1.7747	2.4117	2.9201	2.6271	3.1705	4.3642	4.8985	4.5689	5.3299	5.2340	5.5260	6.3218
H7	2.1722	2.5099	2.5241	3.0848	1.0950	1.7747		2.4117	2.9201	3.1705	2.6271	4.3642	4.5689	4.8985	5.3299	5.5260	5.2340	6.3218
S8	2.7527	3.7315	2.9541	2.9541	1.8282	2.4117	2.4117		1.8273	2.4125	2.4125	2.7602	2.9176	2.9176	4.1610	4.4990	4.4990	4.9369
C9	4.1847	4.9523	4.5179	4.5179	2.7901	2.9201	2.9201	1.8273		1.0960	1.0960	1.5306	2.1567	2.1567	2.5376	2.8041	2.8041	3.4902
H10	4.3606	4.9992	4.9279	4.5977	2.9211	2.6271	3.1705	2.4125	1.0960		1.7752	2.1728	3.0710	2.5119	2.7914	2.6112	3.1561	3.7941
H11	4.3606	4.9992	4.5977	4.9279	2.9211	3.1705	2.6271	2.4125	1.0960	1.7752		2.1728	2.5119	3.0710	2.7914	3.1561	2.6112	3.7941
C12	5.4474	6.3231	5.6440	5.6440	4.1908	4.3642	4.3642	2.7602	1.5306	2.1728	2.1728		1.0963	1.0963	1.5325	2.1832	2.1832	2.1772
H13	5.6005	6.5325	5.5827	5.8551	4.4864	4.8985	4.5689	2.9176	2.1567	3.0710	2.5119	1.0963		1.7583	2.1659	3.0839	2.5294	2.5040
H14	5.6005	6.5325	5.8551	5.5827	4.4864	4.5689	4.8985	2.9176	2.1567	2.5119	3.0710	1.0963	1.7583		2.1659	2.5294	3.0839	2.5040
C15	6.7140	7.4859	6.9778	6.9778	5.3235	5.3299	5.3299	4.1610	2.5376	2.7914	2.7914	1.5325	2.1659	2.1659		1.0958	1.0958	1.0946
H16	6.8861	7.5798	7.3088	7.0909	5.4514	5.2340	5.5260	4.4990	2.8041	2.6112	3.1561	2.1832	3.0839	2.5294	1.0958		1.7703	1.7698
H17	6.8861	7.5798	7.0909	7.3088	5.4514	5.5260	5.2340	4.4990	2.8041	3.1561	2.6112	2.1832	2.5294	3.0839	1.0958	1.7703		1.7698
H18	7.5983	8.4296	7.7979	7.7979	6.2724	6.3218	6.3218	4.9369	3.4902	3.7941	3.7941	2.1772	2.5040	2.5040	1.0946	1.7698	1.7698

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.749	C1	C5	H7	110.749
C1	C5	S8	109.893	H2	C1	H3	108.189
H2	C1	H4	108.189	H2	C1	C5	109.979
H3	C1	H4	108.158	H3	C1	C5	111.112
H4	C1	C5	111.112	C5	S8	C9	99.505
H6	C5	H7	108.259	H6	C5	S8	108.562
H7	C5	S8	108.562	S8	C9	H10	108.634
S8	C9	H11	108.634	S8	C9	C12	110.262
C9	C12	H13	109.252	C9	C12	H14	109.252
C9	C12	C15	111.879	H10	C9	H11	108.166
H10	C9	C12	110.540	H11	C9	C12	110.540
C12	C15	H16	111.245	C12	C15	H17	111.245
C12	C15	H18	110.836	H13	C12	H14	106.627
H13	C12	C15	109.844	H14	C12	C15	109.844
H16	C15	H17	107.755	H16	C15	H18	107.800
H17	C15	H18	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

using model chemistry: TPSSh/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 (Ethyl propyl sulfide)

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

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)