CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-594.868188
Energy at 298.15K	-594.880980
HF Energy	-593.873834
Nuclear repulsion energy	300.754043

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3026	12.00
2	A'	3199	3022	18.67
3	A'	3114	2941	16.76
4	A'	3110	2938	16.36
5	A'	3107	2935	17.73
6	A'	3104	2931	16.95
7	A'	3093	2921	14.83
8	A'	1537	1451	3.61
9	A'	1533	1448	2.13
10	A'	1521	1437	0.50
11	A'	1513	1429	1.24
12	A'	1504	1421	9.01
13	A'	1431	1351	1.64
14	A'	1428	1349	2.62
15	A'	1384	1307	0.82
16	A'	1316	1243	16.07
17	A'	1268	1198	28.36
18	A'	1139	1075	2.83
19	A'	1086	1026	4.18
20	A'	1078	1018	0.56
21	A'	1018	961	4.25
22	A'	930	879	2.40
23	A'	801	757	1.08
24	A'	730	689	0.30
25	A'	386	365	0.22
26	A'	308	291	0.61
27	A'	273	258	0.63
28	A'	105	100	0.34
29	A"	3213	3034	11.16
30	A"	3199	3021	27.26
31	A"	3172	2996	2.95
32	A"	3166	2990	8.70
33	A"	3150	2975	2.80
34	A"	1530	1445	6.75
35	A"	1523	1439	7.23
36	A"	1336	1262	0.17
37	A"	1281	1210	0.01
38	A"	1258	1188	0.00
39	A"	1085	1025	0.86
40	A"	1057	998	0.16
41	A"	879	830	0.03
42	A"	799	755	4.66
43	A"	757	715	2.98
44	A"	255	241	0.07
45	A"	250	236	0.07
46	A"	124	117	0.99
47	A"	74	70	0.48
48	A"	53	50	0.28

Unscaled Zero Point Vibrational Energy (zpe) 36188.8 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34180.4 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 MP2/6-31G(2df,p)

A	B	C
0.38371	0.03448	0.03260

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.361	2.260	0.000
H2	3.452	2.244	0.000
H3	2.027	2.805	0.883
H4	2.027	2.805	-0.883
C5	1.812	0.837	0.000
H6	2.150	0.294	-0.885
H7	2.150	0.294	0.885
S8	0.000	0.887	0.000
C9	-0.331	-0.894	0.000
H10	0.129	-1.342	-0.886
H11	0.129	-1.342	0.886
C12	-1.834	-1.148	0.000
H13	-2.279	-0.672	0.878
H14	-2.279	-0.672	-0.878
C15	-2.146	-2.643	0.000
H16	-1.726	-3.130	-0.882
H17	-1.726	-3.130	0.882
H18	-3.222	-2.821	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		1.0912	1.0906	1.0906	1.5245	2.1660	2.1660	2.7309	4.1461	4.3291	4.3291	5.4049	5.5586	5.5586	6.6593	6.8212	6.8212	7.5487
H2	1.0912		1.7682	1.7682	2.1609	2.5061	2.5061	3.7092	4.9149	4.9690	4.9690	6.2812	6.4903	6.4903	7.4310	7.5147	7.5147	8.3786
H3	1.0906	1.7682		1.7670	2.1671	3.0735	2.5138	2.9265	4.4741	4.8918	4.5607	5.5956	5.5344	5.8079	6.9185	7.2401	7.0215	7.7445
H4	1.0906	1.7682	1.7670		2.1671	2.5138	3.0735	2.9265	4.4741	4.5607	4.8918	5.5956	5.8079	5.5344	6.9185	7.0215	7.2401	7.7445
C5	1.5245	2.1609	2.1671	2.1671		1.0925	1.0925	1.8123	2.7545	2.8928	2.8928	4.1516	4.4481	4.4481	5.2702	5.3883	5.3883	6.2228
H6	2.1660	2.5061	3.0735	2.5138	1.0925		1.7701	2.4000	2.8897	2.6009	3.1464	4.3292	4.8646	4.5339	5.2789	5.1720	5.4657	6.2731
H7	2.1660	2.5061	2.5138	3.0735	1.0925	1.7701		2.4000	2.8897	3.1464	2.6009	4.3292	4.5339	4.8646	5.2789	5.4657	5.1720	6.2731
S8	2.7309	3.7092	2.9265	2.9265	1.8123	2.4000	2.4000		1.8116	2.4025	2.4025	2.7398	2.8978	2.8978	4.1311	4.4603	4.4603	4.9124
C9	4.1461	4.9149	4.4741	4.4741	2.7545	2.8897	2.8897	1.8116		1.0938	1.0938	1.5251	2.1488	2.1488	2.5207	2.7793	2.7793	3.4748
H10	4.3291	4.9690	4.8918	4.5607	2.8928	2.6009	3.1464	2.4025	1.0938		1.7712	2.1625	3.0591	2.4996	2.7659	2.5760	3.1243	3.7683
H11	4.3291	4.9690	4.5607	4.8918	2.8928	3.1464	2.6009	2.4025	1.0938	1.7712		2.1625	2.4996	3.0591	2.7659	3.1243	2.5760	3.7683
C12	5.4049	6.2812	5.5956	5.5956	4.1516	4.3292	4.3292	2.7398	1.5251	2.1625	2.1625		1.0931	1.0931	1.5271	2.1721	2.1721	2.1736
H13	5.5586	6.4903	5.5344	5.8079	4.4481	4.8646	4.5339	2.8978	2.1488	3.0591	2.4996	1.0931		1.7557	2.1615	3.0731	2.5191	2.5053
H14	5.5586	6.4903	5.8079	5.5344	4.4481	4.5339	4.8646	2.8978	2.1488	2.4996	3.0591	1.0931	1.7557		2.1615	2.5191	3.0731	2.5053
C15	6.6593	7.4310	6.9185	6.9185	5.2702	5.2789	5.2789	4.1311	2.5207	2.7659	2.7659	1.5271	2.1615	2.1615		1.0918	1.0918	1.0909
H16	6.8212	7.5147	7.2401	7.0215	5.3883	5.1720	5.4657	4.4603	2.7793	2.5760	3.1243	2.1721	3.0731	2.5191	1.0918		1.7648	1.7642
H17	6.8212	7.5147	7.0215	7.2401	5.3883	5.4657	5.1720	4.4603	2.7793	3.1243	2.5760	2.1721	2.5191	3.0731	1.0918	1.7648		1.7642
H18	7.5487	8.3786	7.7445	7.7445	6.2228	6.2731	6.2731	4.9124	3.4748	3.7683	3.7683	2.1736	2.5053	2.5053	1.0909	1.7642	1.7642

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	110.633	C1	C5	H7	110.633
C1	C5	S8	109.550	H2	C1	H3	108.276
H2	C1	H4	108.276	H2	C1	C5	110.306
H3	C1	H4	108.216	H3	C1	C5	110.838
H4	C1	C5	110.838	C5	S8	C9	98.943
H6	C5	H7	108.208	H6	C5	S8	108.886
H7	C5	S8	108.886	S8	C9	H10	109.050
S8	C9	H11	109.050	S8	C9	C12	110.096
C9	C12	H13	109.199	C9	C12	H14	109.199
C9	C12	C15	111.352	H10	C9	H11	108.125
H10	C9	C12	110.239	H11	C9	C12	110.239
C12	C15	H16	110.989	C12	C15	H17	110.989
C12	C15	H18	111.158	H13	C12	H14	106.857
H13	C12	C15	110.060	H14	C12	C15	110.060
H16	C15	H17	107.847	H16	C15	H18	107.855
H17	C15	H18	107.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

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