CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-591.498636
Energy at 298.15K	-591.511508
HF Energy	-590.913842
Nuclear repulsion energy	297.577379

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3010	18.32
2	A'	3157	3003	27.04
3	A'	3098	2947	16.35
4	A'	3091	2941	16.52
5	A'	3090	2939	18.72
6	A'	3082	2932	21.91
7	A'	3077	2927	13.02
8	A'	1606	1528	4.47
9	A'	1605	1527	3.57
10	A'	1593	1516	1.24
11	A'	1587	1510	1.65
12	A'	1579	1502	12.89
13	A'	1496	1423	3.76
14	A'	1494	1421	6.10
15	A'	1428	1358	0.61
16	A'	1378	1311	15.54
17	A'	1337	1272	18.15
18	A'	1153	1097	3.82
19	A'	1109	1055	12.11
20	A'	1031	981	0.34
21	A'	984	936	2.07
22	A'	908	864	1.58
23	A'	781	743	1.27
24	A'	700	666	0.61
25	A'	400	380	0.48
26	A'	309	294	0.71
27	A'	285	271	0.73
28	A'	110	105	0.33
29	A"	3176	3021	20.53
30	A"	3163	3009	47.15
31	A"	3141	2988	0.45
32	A"	3137	2984	8.04
33	A"	3122	2970	4.51
34	A"	1602	1524	7.47
35	A"	1596	1518	7.89
36	A"	1392	1324	0.16
37	A"	1341	1276	0.01
38	A"	1318	1254	0.00
39	A"	1141	1086	1.12
40	A"	1115	1061	0.20
41	A"	927	882	0.07
42	A"	839	798	6.13
43	A"	785	747	4.25
44	A"	257	245	0.02
45	A"	251	239	0.10
46	A"	125	119	0.94
47	A"	78	74	0.41
48	A"	48	46	0.34

Unscaled Zero Point Vibrational Energy (zpe) 36591.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34809.8 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 MP2/3-21G*

A	B	C
0.37743	0.03364	0.03182

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	2.298	0.000
H2	3.480	2.278	0.000
H3	2.044	2.837	0.889
H4	2.044	2.837	-0.889
C5	1.831	0.851	0.000
H6	2.178	0.315	-0.890
H7	2.178	0.315	0.890
S8	0.000	0.895	0.000
C9	-0.331	-0.904	0.000
H10	0.119	-1.358	-0.891
H11	0.119	-1.358	0.891
C12	-1.858	-1.164	0.000
H13	-2.302	-0.694	0.885
H14	-2.302	-0.694	-0.885
C15	-2.166	-2.683	0.000
H16	-1.738	-3.160	-0.889
H17	-1.738	-3.160	0.889
H18	-3.248	-2.858	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		1.0952	1.0941	1.0941	1.5496	2.1835	2.1835	2.7676	4.1994	4.3930	4.3930	5.4769	5.6310	5.6310	6.7478	6.8983	6.8983	7.6365
H2	1.0952		1.7791	1.7791	2.1806	2.5180	2.5180	3.7451	4.9652	5.0312	5.0312	6.3521	6.5613	6.5613	7.5165	7.5891	7.5891	8.4642
H3	1.0941	1.7791		1.7783	2.1863	3.0892	2.5255	2.9567	4.5200	4.9471	4.6157	5.6595	5.5999	5.8743	6.9995	7.3098	7.0902	7.8248
H4	1.0941	1.7791	1.7783		2.1863	2.5255	3.0892	2.9567	4.5200	4.6157	4.9471	5.6595	5.8743	5.5999	6.9995	7.0902	7.3098	7.8248
C5	1.5496	2.1806	2.1863	2.1863		1.0953	1.0953	1.8318	2.7852	2.9336	2.9336	4.2040	4.5005	4.5005	5.3359	5.4425	5.4425	6.2890
H6	2.1835	2.5180	3.0892	2.5255	1.0953		1.7799	2.4232	2.9283	2.6532	3.1955	4.3901	4.9235	4.5922	5.3532	5.2360	5.5299	6.3482
H7	2.1835	2.5180	2.5255	3.0892	1.0953	1.7799		2.4232	2.9283	3.1955	2.6532	4.3901	4.5922	4.9235	5.3532	5.5299	5.2360	6.3482
S8	2.7676	3.7451	2.9567	2.9567	1.8318	2.4232	2.4232		1.8292	2.4253	2.4253	2.7735	2.9338	2.9338	4.1826	4.5001	4.5001	4.9628
C9	4.1994	4.9652	4.5200	4.5200	2.7852	2.9283	2.9283	1.8292		1.0964	1.0964	1.5492	2.1706	2.1706	2.5559	2.8033	2.8033	3.5104
H10	4.3930	5.0312	4.9471	4.6157	2.9336	2.6532	3.1955	2.4253	1.0964		1.7820	2.1773	3.0750	2.5100	2.7879	2.5878	3.1409	3.7917
H11	4.3930	5.0312	4.6157	4.9471	2.9336	3.1955	2.6532	2.4253	1.0964	1.7820		2.1773	2.5100	3.0750	2.7879	3.1409	2.5878	3.7917
C12	5.4769	6.3521	5.6595	5.6595	4.2040	4.3901	4.3901	2.7735	1.5492	2.1773	2.1773		1.0961	1.0961	1.5500	2.1879	2.1879	2.1907
H13	5.6310	6.5613	5.5999	5.8743	4.5005	4.9235	4.5922	2.9338	2.1706	3.0750	2.5100	1.0961		1.7708	2.1813	3.0893	2.5289	2.5219
H14	5.6310	6.5613	5.8743	5.5999	4.5005	4.5922	4.9235	2.9338	2.1706	2.5100	3.0750	1.0961	1.7708		2.1813	2.5289	3.0893	2.5219
C15	6.7478	7.5165	6.9995	6.9995	5.3359	5.3532	5.3532	4.1826	2.5559	2.7879	2.7879	1.5500	2.1813	2.1813		1.0956	1.0956	1.0954
H16	6.8983	7.5891	7.3098	7.0902	5.4425	5.2360	5.5299	4.5001	2.8033	2.5878	3.1409	2.1879	3.0893	2.5289	1.0956		1.7780	1.7773
H17	6.8983	7.5891	7.0902	7.3098	5.4425	5.5299	5.2360	4.5001	2.8033	3.1409	2.5878	2.1879	2.5289	3.0893	1.0956	1.7780		1.7773
H18	7.6365	8.4642	7.8248	7.8248	6.2890	6.3482	6.3482	4.9628	3.5104	3.7917	3.7917	2.1907	2.5219	2.5219	1.0954	1.7773	1.7773

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	110.108	C1	C5	H7	110.108
C1	C5	S8	109.585	H2	C1	H3	108.708
H2	C1	H4	108.708	H2	C1	C5	109.882
H3	C1	H4	108.715	H3	C1	C5	110.391
H4	C1	C5	110.391	C5	S8	C9	99.067
H6	C5	H7	108.689	H6	C5	S8	109.163
H7	C5	S8	109.163	S8	C9	H10	109.429
S8	C9	H11	109.429	S8	C9	C12	110.086
C9	C12	H13	109.085	C9	C12	H14	109.085
C9	C12	C15	111.118	H10	C9	H11	108.707
H10	C9	C12	109.584	H11	C9	C12	109.584
C12	C15	H16	110.406	C12	C15	H17	110.406
C12	C15	H18	110.638	H13	C12	H14	107.766
H13	C12	C15	109.859	H14	C12	C15	109.859
H16	C15	H17	108.473	H16	C15	H18	108.424
H17	C15	H18	108.424

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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