CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.519972
Energy at 298.15K	-595.532715
HF Energy	-595.261897
Nuclear repulsion energy	298.893333

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3001	24.58
2	A'	3156	2996	34.61
3	A'	3088	2931	24.31
4	A'	3085	2928	28.24
5	A'	3083	2927	35.38
6	A'	3078	2922	27.74
7	A'	3071	2915	13.58
8	A'	1559	1480	3.23
9	A'	1555	1476	1.57
10	A'	1544	1466	0.63
11	A'	1542	1463	1.47
12	A'	1533	1455	11.19
13	A'	1460	1386	1.08
14	A'	1459	1385	2.53
15	A'	1416	1344	1.66
16	A'	1348	1280	21.74
17	A'	1298	1232	35.37
18	A'	1146	1087	2.93
19	A'	1093	1038	5.69
20	A'	1072	1018	0.13
21	A'	1017	966	3.45
22	A'	928	880	2.04
23	A'	785	745	1.63
24	A'	707	671	0.86
25	A'	390	370	0.34
26	A'	305	289	0.70
27	A'	277	263	0.83
28	A'	108	103	0.29
29	A"	3171	3010	26.74
30	A"	3153	2993	58.98
31	A"	3131	2972	0.02
32	A"	3128	2969	22.40
33	A"	3111	2953	1.75
34	A"	1551	1472	6.62
35	A"	1543	1465	7.12
36	A"	1354	1285	0.20
37	A"	1300	1234	0.00
38	A"	1278	1213	0.02
39	A"	1103	1047	1.20
40	A"	1075	1020	0.08
41	A"	895	849	0.09
42	A"	812	771	4.71
43	A"	768	729	3.04
44	A"	254	241	0.08
45	A"	249	236	0.04
46	A"	120	114	0.97
47	A"	68	65	0.42
48	A"	46	43	0.27

Unscaled Zero Point Vibrational Energy (zpe) 36186.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34348.5 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 B2PLYP/6-31G*

A	B	C
0.38224	0.03390	0.03207

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	2.548	0.000
H2	2.787	2.767	0.000
H3	1.262	3.000	0.854
H4	1.262	3.000	-0.854
C5	1.491	1.031	0.000
H6	1.963	0.594	-0.902
H7	1.963	0.594	0.902
S8	0.000	0.710	0.000
C9	-0.104	-0.806	0.000
H10	0.386	-1.231	-0.879
H11	0.386	-1.231	0.879
C12	-1.575	-1.260	0.000
H13	-2.068	-0.855	0.894
H14	-2.068	-0.855	-0.894
C15	-1.667	-2.788	0.000
H16	-1.170	-3.198	-0.853
H17	-1.170	-3.198	0.853
H18	-2.713	-3.097	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		1.0913	1.0685	1.0685	1.5334	2.1659	2.1659	2.5159	3.8170	4.1020	4.1020	5.0339	5.1681	5.1681	6.3186	6.4867	6.4867	7.1761
H2	1.0913		1.7637	1.7637	2.1660	2.4925	2.4925	3.4640	4.5961	4.7456	4.7456	5.9362	6.1225	6.1225	7.1197	7.2082	7.2082	8.0395
H3	1.0685	1.7637		1.7075	2.1580	3.0600	2.5066	2.7506	4.1330	4.6551	4.3208	5.1884	5.0936	5.3851	6.5423	6.8729	6.6575	7.3279
H4	1.0685	1.7637	1.7075		2.1580	2.5066	3.0600	2.7506	4.1330	4.3208	4.6551	5.1884	5.3851	5.0936	6.5423	6.6575	6.8729	7.3279
C5	1.5334	2.1660	2.1580	2.1580		1.1082	1.1082	1.5253	2.4332	2.6668	2.6668	3.8273	4.1257	4.1257	4.9555	5.0687	5.0687	5.8920
H6	2.1659	2.4925	3.0600	2.5066	1.1082		1.8041	2.1638	2.6549	2.4126	2.9985	4.0951	4.6450	4.2836	5.0428	4.9189	5.2225	6.0255
H7	2.1659	2.4925	2.5066	3.0600	1.1082	1.8041		2.1638	2.6549	2.9985	2.4126	4.0951	4.2836	4.6450	5.0428	5.2225	4.9189	6.0255
S8	2.5159	3.4640	2.7506	2.7506	1.5253	2.1638	2.1638		1.5197	2.1650	2.1650	2.5217	2.7428	2.7428	3.8744	4.1671	4.1671	4.6745
C9	3.8170	4.5961	4.1330	4.1330	2.4332	2.6549	2.6549	1.5197		1.0918	1.0918	1.5392	2.1584	2.1584	2.5237	2.7537	2.7537	3.4719
H10	4.1020	4.7456	4.6551	4.3208	2.6668	2.4126	2.9985	2.1650	1.0918		1.7572	2.1485	3.0502	2.4821	2.7219	2.5075	3.0473	3.7223
H11	4.1020	4.7456	4.3208	4.6551	2.6668	2.9985	2.4126	2.1650	1.0918	1.7572		2.1485	2.4821	3.0502	2.7219	3.0473	2.5075	3.7223
C12	5.0339	5.9362	5.1884	5.1884	3.8273	4.0951	4.0951	2.5217	1.5392	2.1485	2.1485		1.0986	1.0986	1.5306	2.1560	2.1560	2.1611
H13	5.1681	6.1225	5.0936	5.3851	4.1257	4.6450	4.2836	2.7428	2.1584	3.0502	2.4821	1.0986		1.7887	2.1670	3.0579	2.5097	2.4986
H14	5.1681	6.1225	5.3851	5.0936	4.1257	4.2836	4.6450	2.7428	2.1584	2.4821	3.0502	1.0986	1.7887		2.1670	2.5097	3.0579	2.4986
C15	6.3186	7.1197	6.5423	6.5423	4.9555	5.0428	5.0428	3.8744	2.5237	2.7219	2.7219	1.5306	2.1670	2.1670		1.0695	1.0695	1.0908
H16	6.4867	7.2082	6.8729	6.6575	5.0687	4.9189	5.2225	4.1671	2.7537	2.5075	3.0473	2.1560	3.0579	2.5097	1.0695		1.7063	1.7666
H17	6.4867	7.2082	6.6575	6.8729	5.0687	5.2225	4.9189	4.1671	2.7537	3.0473	2.5075	2.1560	2.5097	3.0579	1.0695	1.7063		1.7666
H18	7.1761	8.0395	7.3279	7.3279	5.8920	6.0255	6.0255	4.6745	3.4719	3.7223	3.7223	2.1611	2.4986	2.4986	1.0908	1.7666	1.7666

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	109.091	C1	C5	H7	109.091
C1	C5	S8	110.683	H2	C1	H3	109.485
H2	C1	H4	109.485	H2	C1	C5	110.086
H3	C1	H4	106.076	H3	C1	C5	110.812
H4	C1	C5	110.812	C5	S8	C9	106.089
H6	C5	H7	108.976	H6	C5	S8	109.486
H7	C5	S8	109.486	S8	C9	H10	110.942
S8	C9	H11	110.942	S8	C9	C12	111.054
C9	C12	H13	108.673	C9	C12	H14	108.673
C9	C12	C15	110.590	H10	C9	H11	107.169
H10	C9	C12	108.296	H11	C9	C12	108.296
C12	C15	H16	110.784	C12	C15	H17	110.784
C12	C15	H18	109.924	H13	C12	H14	108.998
H13	C12	C15	109.934	H14	C12	C15	109.934
H16	C15	H17	105.828	H16	C15	H18	109.722
H17	C15	H18	109.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	H	0.160
3	H	0.171
4	H	0.171
5	C	-0.422
6	H	0.173
7	H	0.173
8	S	0.097
9	C	-0.425
10	H	0.170
11	H	0.170
12	C	-0.290
13	H	0.163
14	H	0.163
15	C	-0.462
16	H	0.152
17	H	0.152
18	H	0.159

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.764	2.202	0.000
y	2.202	11.344	0.000
z	0.000	0.000	8.429

<r²> (average value of r²) Å²

<r²>	354.803
(<r²>)^1/2	18.836

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

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