CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-594.732945
Energy at 298.15K	-594.745715
HF Energy	-593.870352
Nuclear repulsion energy	298.746255

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3034	17.10
2	A'	3180	3029	25.69
3	A'	3089	2942	18.85
4	A'	3087	2940	23.36
5	A'	3079	2933	29.38
6	A'	3079	2933	27.31
7	A'	3065	2920	24.69
8	A'	1504	1433	3.58
9	A'	1502	1431	2.05
10	A'	1490	1419	0.35
11	A'	1486	1416	0.56
12	A'	1478	1408	7.24
13	A'	1411	1344	1.14
14	A'	1407	1340	1.70
15	A'	1375	1310	0.86
16	A'	1302	1240	17.37
17	A'	1252	1193	33.54
18	A'	1134	1080	2.35
19	A'	1088	1036	1.61
20	A'	1080	1029	0.80
21	A'	1015	967	4.24
22	A'	929	885	2.31
23	A'	792	755	1.36
24	A'	718	684	0.53
25	A'	387	369	0.26
26	A'	308	293	0.47
27	A'	274	261	0.67
28	A'	106	101	0.22
29	A"	3193	3041	18.78
30	A"	3177	3026	38.92
31	A"	3147	2998	8.80
32	A"	3139	2990	14.57
33	A"	3123	2974	9.13
34	A"	1496	1425	6.99
35	A"	1491	1420	7.54
36	A"	1322	1259	0.19
37	A"	1267	1207	0.02
38	A"	1245	1186	0.03
39	A"	1074	1023	0.90
40	A"	1045	996	0.13
41	A"	872	830	0.01
42	A"	794	756	3.67
43	A"	757	721	2.14
44	A"	261	249	0.08
45	A"	255	243	0.03
46	A"	121	115	0.79
47	A"	66	63	0.26
48	A"	50	47	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35848.2 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 34145.4 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/cc-pVDZ

A	B	C
0.37535	0.03410	0.03221

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.406	2.241	0.000
H2	3.507	2.202	0.000
H3	2.079	2.799	0.893
H4	2.079	2.799	-0.893
C5	1.825	0.827	0.000
H6	2.160	0.270	-0.893
H7	2.160	0.270	0.893
S8	0.000	0.902	0.000
C9	-0.344	-0.890	0.000
H10	0.118	-1.347	-0.894
H11	0.118	-1.347	0.894
C12	-1.853	-1.145	0.000
H13	-2.302	-0.662	0.887
H14	-2.302	-0.662	-0.887
C15	-2.175	-2.642	0.000
H16	-1.753	-3.137	-0.892
H17	-1.753	-3.137	0.892
H18	-3.263	-2.816	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		1.1026	1.1022	1.1022	1.5284	2.1775	2.1775	2.7532	4.1666	4.3480	4.3480	5.4405	5.6008	5.6008	6.6946	6.8562	6.8562	7.5961
H2	1.1026		1.7867	1.7867	2.1732	2.5194	2.5194	3.7408	4.9392	4.9884	4.9884	6.3197	6.5372	6.5372	7.4667	7.5481	7.5481	8.4273
H3	1.1022	1.7867		1.7855	2.1794	3.0969	2.5299	2.9530	4.5028	4.9223	4.5866	5.6405	5.5831	5.8597	6.9638	7.2872	7.0654	7.8014
H4	1.1022	1.7867	1.7855		2.1794	2.5299	3.0969	2.9530	4.5028	4.5866	4.9223	5.6405	5.8597	5.5831	6.9638	7.0654	7.2872	7.8014
C5	1.5284	2.1732	2.1794	2.1794		1.1047	1.1047	1.8262	2.7661	2.9049	2.9049	4.1730	4.4754	4.4754	5.2941	5.4136	5.4136	6.2574
H6	2.1775	2.5194	3.0969	2.5299	1.1047		1.7867	2.4210	2.9007	2.6045	3.1588	4.3477	4.8928	4.5576	5.2976	5.1882	5.4867	6.3030
H7	2.1775	2.5194	2.5299	3.0969	1.1047	1.7867		2.4210	2.9007	3.1588	2.6045	4.3477	4.5576	4.8928	5.2976	5.4867	5.1882	6.3030
S8	2.7532	3.7408	2.9530	2.9530	1.8262	2.4210	2.4210		1.8238	2.4230	2.4230	2.7609	2.9203	2.9203	4.1576	4.4919	4.4919	4.9463
C9	4.1666	4.9392	4.5028	4.5028	2.7661	2.9007	2.9007	1.8238		1.1060	1.1060	1.5299	2.1604	2.1604	2.5339	2.7982	2.7982	3.4970
H10	4.3480	4.9884	4.9223	4.5866	2.9049	2.6045	3.1588	2.4230	1.1060		1.7880	2.1739	3.0815	2.5151	2.7808	2.5893	3.1454	3.7934
H11	4.3480	4.9884	4.5866	4.9223	2.9049	3.1588	2.6045	2.4230	1.1060	1.7880		2.1739	2.5151	3.0815	2.7808	3.1454	2.5893	3.7934
C12	5.4405	6.3197	5.6405	5.6405	4.1730	4.3477	4.3477	2.7609	1.5299	2.1739	2.1739		1.1048	1.1048	1.5309	2.1843	2.1843	2.1861
H13	5.6008	6.5372	5.5831	5.8597	4.4754	4.8928	4.5576	2.9203	2.1604	3.0815	2.5151	1.1048		1.7730	2.1729	3.0962	2.5346	2.5195
H14	5.6008	6.5372	5.8597	5.5831	4.4754	4.5576	4.8928	2.9203	2.1604	2.5151	3.0815	1.1048	1.7730		2.1729	2.5346	3.0962	2.5195
C15	6.6946	7.4667	6.9638	6.9638	5.2941	5.2976	5.2976	4.1576	2.5339	2.7808	2.7808	1.5309	2.1729	2.1729		1.1035	1.1035	1.1024
H16	6.8562	7.5481	7.2872	7.0654	5.4136	5.1882	5.4867	4.4919	2.7982	2.5893	3.1454	2.1843	3.0962	2.5346	1.1035		1.7836	1.7829
H17	6.8562	7.5481	7.0654	7.2872	5.4136	5.4867	5.1882	4.4919	2.7982	3.1454	2.5893	2.1843	2.5346	3.0962	1.1035	1.7836		1.7829
H18	7.5961	8.4273	7.8014	7.8014	6.2574	6.3030	6.3030	4.9463	3.4970	3.7934	3.7934	2.1861	2.5195	2.5195	1.1024	1.7829	1.7829

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	110.548	C1	C5	H7	110.548
C1	C5	S8	109.997	H2	C1	H3	108.265
H2	C1	H4	108.265	H2	C1	C5	110.334
H3	C1	H4	108.188	H3	C1	C5	110.848
H4	C1	C5	110.848	C5	S8	C9	98.548
H6	C5	H7	107.930	H6	C5	S8	108.881
H7	C5	S8	108.881	S8	C9	H10	109.121
S8	C9	H11	109.121	S8	C9	C12	110.514
C9	C12	H13	109.103	C9	C12	H14	109.103
C9	C12	C15	111.758	H10	C9	H11	107.862
H10	C9	C12	110.084	H11	C9	C12	110.084
C12	C15	H16	110.984	C12	C15	H17	110.984
C12	C15	H18	111.191	H13	C12	H14	106.723
H13	C12	C15	110.008	H14	C12	C15	110.008
H16	C15	H17	107.828	H16	C15	H18	107.851
H17	C15	H18	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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 (Ethyl propyl sulfide)

using model chemistry: MP2/cc-pVDZ

States and conformations

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