CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-595.876860
Energy at 298.15K	-595.889462
Nuclear repulsion energy	300.721662

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3009	19.46
2	A'	3139	3006	28.30
3	A'	3059	2930	22.33
4	A'	3059	2930	29.48
5	A'	3052	2923	28.11
6	A'	3051	2922	21.06
7	A'	3041	2912	20.12
8	A'	1501	1438	3.18
9	A'	1497	1434	1.87
10	A'	1485	1423	0.41
11	A'	1480	1417	1.14
12	A'	1471	1409	8.93
13	A'	1403	1343	1.19
14	A'	1398	1339	1.59
15	A'	1364	1306	0.57
16	A'	1289	1235	17.84
17	A'	1237	1184	35.15
18	A'	1122	1074	2.58
19	A'	1071	1026	2.45
20	A'	1064	1019	1.03
21	A'	1001	958	4.70
22	A'	915	876	2.22
23	A'	783	750	1.38
24	A'	709	679	0.49
25	A'	374	359	0.26
26	A'	300	287	0.59
27	A'	262	251	0.69
28	A'	101	96	0.31
29	A"	3149	3016	19.91
30	A"	3134	3001	45.13
31	A"	3108	2977	3.88
32	A"	3101	2970	14.50
33	A"	3085	2955	3.25
34	A"	1493	1430	6.43
35	A"	1485	1422	6.93
36	A"	1312	1256	0.21
37	A"	1256	1202	0.00
38	A"	1231	1179	0.00
39	A"	1055	1010	0.72
40	A"	1029	986	0.24
41	A"	861	824	0.03
42	A"	783	749	4.50
43	A"	741	709	3.09
44	A"	244	233	0.04
45	A"	238	228	0.12
46	A"	116	111	0.96
47	A"	70	67	0.55
48	A"	43	42	0.26

Unscaled Zero Point Vibrational Energy (zpe) 35449.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33950.3 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 B1B95/6-31G(2df,p)

A	B	C
0.38807	0.03436	0.03252

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.351	2.275	0.000
H2	3.444	2.265	0.000
H3	2.016	2.822	0.883
H4	2.016	2.822	-0.883
C5	1.811	0.855	0.000
H6	2.155	0.311	-0.884
H7	2.155	0.311	0.884
S8	0.000	0.882	0.000
C9	-0.328	-0.898	0.000
H10	0.137	-1.345	-0.885
H11	0.137	-1.345	0.885
C12	-1.827	-1.161	0.000
H13	-2.275	-0.683	0.876
H14	-2.275	-0.683	-0.876
C15	-2.146	-2.650	0.000
H16	-1.730	-3.144	-0.883
H17	-1.730	-3.144	0.883
H18	-3.224	-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		1.0923	1.0919	1.0919	1.5193	2.1620	2.1620	2.7327	4.1521	4.3341	4.3341	5.4092	5.5605	5.5605	6.6689	6.8409	6.8409	7.5533
H2	1.0923		1.7686	1.7686	2.1576	2.5016	2.5016	3.7109	4.9219	4.9745	4.9745	6.2860	6.4932	6.4932	7.4429	7.5368	7.5368	8.3862
H3	1.0919	1.7686		1.7670	2.1660	3.0733	2.5140	2.9338	4.4842	4.9006	4.5705	5.6045	5.5406	5.8134	6.9312	7.2625	7.0445	7.7514
H4	1.0919	1.7686	1.7670		2.1660	2.5140	3.0733	2.9338	4.4842	4.5705	4.9006	5.6045	5.8134	5.5406	6.9312	7.0445	7.2625	7.7514
C5	1.5193	2.1576	2.1660	2.1660		1.0935	1.0935	1.8110	2.7647	2.9019	2.9019	4.1586	4.4526	4.4526	5.2855	5.4135	5.4135	6.2339
H6	2.1620	2.5016	3.0733	2.5140	1.0935		1.7685	2.3984	2.8998	2.6108	3.1536	4.3365	4.8698	4.5404	5.2962	5.1996	5.4916	6.2875
H7	2.1620	2.5016	2.5140	3.0733	1.0935	1.7685		2.3984	2.8998	3.1536	2.6108	4.3365	4.5404	4.8698	5.2962	5.4916	5.1996	6.2875
S8	2.7327	3.7109	2.9338	2.9338	1.8110	2.3984	2.3984		1.8098	2.3999	2.3999	2.7408	2.8972	2.8972	4.1329	4.4702	4.4702	4.9102
C9	4.1521	4.9219	4.4842	4.4842	2.7647	2.8998	2.8998	1.8098		1.0945	1.0945	1.5219	2.1461	2.1461	2.5250	2.7914	2.7914	3.4769
H10	4.3341	4.9745	4.9006	4.5705	2.9019	2.6108	3.1536	2.3999	1.0945		1.7691	2.1612	3.0585	2.5008	2.7742	2.5930	3.1379	3.7760
H11	4.3341	4.9745	4.5705	4.9006	2.9019	3.1536	2.6108	2.3999	1.0945	1.7691		2.1612	2.5008	3.0585	2.7742	3.1379	2.5930	3.7760
C12	5.4092	6.2860	5.6045	5.6045	4.1586	4.3365	4.3365	2.7408	1.5219	2.1612	2.1612		1.0943	1.0943	1.5227	2.1725	2.1725	2.1700
H13	5.5605	6.4932	5.5406	5.8134	4.4526	4.8698	4.5404	2.8972	2.1461	3.0585	2.5008	1.0943		1.7528	2.1572	3.0734	2.5203	2.4980
H14	5.5605	6.4932	5.8134	5.5406	4.4526	4.5404	4.8698	2.8972	2.1461	2.5008	3.0585	1.0943	1.7528		2.1572	2.5203	3.0734	2.4980
C15	6.6689	7.4429	6.9312	6.9312	5.2855	5.2962	5.2962	4.1329	2.5250	2.7742	2.7742	1.5227	2.1572	2.1572		1.0933	1.0933	1.0920
H16	6.8409	7.5368	7.2625	7.0445	5.4135	5.1996	5.4916	4.4702	2.7914	2.5930	3.1379	2.1725	3.0734	2.5203	1.0933		1.7651	1.7648
H17	6.8409	7.5368	7.0445	7.2625	5.4135	5.4916	5.1996	4.4702	2.7914	3.1379	2.5930	2.1725	2.5203	3.0734	1.0933	1.7651		1.7648
H18	7.5533	8.3862	7.7514	7.7514	6.2339	6.2875	6.2875	4.9102	3.4769	3.7760	3.7760	2.1700	2.4980	2.4980	1.0920	1.7648	1.7648

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	110.622	C1	C5	H7	110.622
C1	C5	S8	109.974	H2	C1	H3	108.137
H2	C1	H4	108.137	H2	C1	C5	110.341
H3	C1	H4	108.026	H3	C1	C5	111.045
H4	C1	C5	111.045	C5	S8	C9	99.562
H6	C5	H7	107.935	H6	C5	S8	108.814
H7	C5	S8	108.814	S8	C9	H10	108.947
S8	C9	H11	108.947	S8	C9	C12	110.403
C9	C12	H13	109.141	C9	C12	H14	109.141
C9	C12	C15	112.062	H10	C9	H11	107.841
H10	C9	C12	110.322	H11	C9	C12	110.322
C12	C15	H16	111.228	C12	C15	H17	111.228
C12	C15	H18	111.107	H13	C12	H14	106.423
H13	C12	C15	109.954	H14	C12	C15	109.954
H16	C15	H17	107.655	H16	C15	H18	107.725
H17	C15	H18	107.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.410
2	H	0.129
3	H	0.145
4	H	0.145
5	C	-0.213
6	H	0.131
7	H	0.131
8	S	-0.128
9	C	-0.214
10	H	0.128
11	H	0.128
12	C	-0.206
13	H	0.129
14	H	0.129
15	C	-0.409
16	H	0.127
17	H	0.127
18	H	0.130

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.950	-1.279	0.000	1.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.077	2.391	0.000
y	2.391	-46.624	0.000
z	0.000	0.000	-47.135

Traceless
	x	y	z
x	3.802	2.391	0.000
y	2.391	-1.518	0.000
z	0.000	0.000	-2.285

Polar
3z²-r²	-4.569
x²-y²	3.547
xy	2.391
xz	0.000
yz	0.000

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

	x	y	z
x	12.444	2.453	0.000
y	2.453	12.163	0.000
z	0.000	0.000	8.937

<r²> (average value of r²) Å²

<r²>	349.915
(<r²>)^1/2	18.706

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

using model chemistry: B1B95/6-31G(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: B1B95/6-31G(2df,p)

States and conformations

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