CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-45.442681
Energy at 298.15K	-45.455148
Nuclear repulsion energy	131.606548

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3025	45.94
2	A'	3157	3023	63.16
3	A'	3084	2953	30.32
4	A'	3083	2952	55.90
5	A'	3075	2945	21.41
6	A'	3068	2938	44.04
7	A'	3059	2929	44.70
8	A'	1515	1451	12.46
9	A'	1511	1446	7.72
10	A'	1503	1439	2.24
11	A'	1492	1429	1.65
12	A'	1484	1420	6.86
13	A'	1427	1366	11.03
14	A'	1425	1364	12.56
15	A'	1375	1317	3.91
16	A'	1313	1257	18.98
17	A'	1262	1208	23.59
18	A'	1137	1089	6.38
19	A'	1089	1042	4.29
20	A'	1076	1030	2.92
21	A'	1018	974	11.78
22	A'	923	884	7.10
23	A'	742	711	2.45
24	A'	668	640	1.62
25	A'	367	352	0.88
26	A'	285	273	0.75
27	A'	256	245	1.32
28	A'	96	92	0.47
29	A"	3180	3044	69.93
30	A"	3166	3031	137.97
31	A"	3149	3015	3.45
32	A"	3147	3013	5.84
33	A"	3125	2992	0.46
34	A"	1507	1443	12.79
35	A"	1498	1435	12.63
36	A"	1311	1255	0.04
37	A"	1256	1203	0.39
38	A"	1233	1181	0.04
39	A"	1063	1018	3.28
40	A"	1037	993	0.32
41	A"	874	837	0.54
42	A"	799	765	14.07
43	A"	755	723	9.23
44	A"	236	226	0.11
45	A"	228	218	0.01
46	A"	109	104	1.19
47	A"	58	55	0.37
48	A"	38	36	0.34

Unscaled Zero Point Vibrational Energy (zpe) 35707.0 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 34189.4 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 B1B95/CEP-31G

A	B	C
0.36517	0.03268	0.03088

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.445	2.294	0.000
H2	3.547	2.280	0.000
H3	2.109	2.847	0.892
H4	2.109	2.847	-0.892
C5	1.891	0.855	0.000
H6	2.219	0.305	-0.896
H7	2.219	0.305	0.896
S8	0.000	0.917	0.000
C9	-0.362	-0.940	0.000
H10	0.101	-1.384	-0.896
H11	0.101	-1.384	0.896
C12	-1.886	-1.175	0.000
H13	-2.331	-0.691	0.886
H14	-2.331	-0.691	-0.886
C15	-2.224	-2.685	0.000
H16	-1.808	-3.185	-0.891
H17	-1.808	-3.185	0.891
H18	-3.314	-2.846	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		1.1029	1.1014	1.1014	1.5413	2.1930	2.1930	2.8056	4.2816	4.4519	4.4519	5.5489	5.7011	5.7011	6.8251	6.9927	6.9927	7.7187
H2	1.1029		1.7847	1.7847	2.1844	2.5428	2.5428	3.8001	5.0642	5.1087	5.1087	6.4390	6.6459	6.6459	7.6126	7.7031	7.7031	8.5643
H3	1.1014	1.7847		1.7833	2.1925	3.1092	2.5440	2.9943	4.6082	5.0123	4.6825	5.7385	5.6772	5.9489	7.0827	7.4095	7.1918	7.9125
H4	1.1014	1.7847	1.7833		2.1925	2.5440	3.1092	2.9943	4.6082	4.6825	5.0123	5.7385	5.9489	5.6772	7.0827	7.1918	7.4095	7.9125
C5	1.5413	2.1844	2.1925	2.1925		1.1014	1.1014	1.8923	2.8807	3.0035	3.0035	4.2887	4.5831	4.5831	5.4283	5.5501	5.5501	6.3869
H6	2.1930	2.5428	3.1092	2.5440	1.1014		1.7917	2.4705	3.0023	2.7088	3.2480	4.4554	4.9874	4.6584	5.4298	5.3292	5.6209	6.4301
H7	2.1930	2.5428	2.5440	3.1092	1.1014	1.7917		2.4705	3.0023	3.2480	2.7088	4.4554	4.6584	4.9874	5.4298	5.6209	5.3292	6.4301
S8	2.8056	3.8001	2.9943	2.9943	1.8923	2.4705	2.4705		1.8919	2.4715	2.4715	2.8170	2.9673	2.9673	4.2332	4.5706	4.5706	5.0143
C9	4.2816	5.0642	4.6082	4.6082	2.8807	3.0023	3.0023	1.8919		1.1023	1.1023	1.5428	2.1738	2.1738	2.5519	2.8155	2.8155	3.5140
H10	4.4519	5.1087	5.0123	4.6825	3.0035	2.7088	3.2480	2.4715	1.1023		1.7927	2.1907	3.0941	2.5295	2.8111	2.6250	3.1760	3.8216
H11	4.4519	5.1087	4.6825	5.0123	3.0035	3.2480	2.7088	2.4715	1.1023	1.7927		2.1907	2.5295	3.0941	2.8111	3.1760	2.6250	3.8216
C12	5.5489	6.4390	5.7385	5.7385	4.2887	4.4554	4.4554	2.8170	1.5428	2.1907	2.1907		1.1028	1.1028	1.5473	2.2002	2.2002	2.1978
H13	5.7011	6.6459	5.6772	5.9489	4.5831	4.9874	4.6584	2.9673	2.1738	3.0941	2.5295	1.1028		1.7711	2.1844	3.1065	2.5481	2.5287
H14	5.7011	6.6459	5.9489	5.6772	4.5831	4.6584	4.9874	2.9673	2.1738	2.5295	3.0941	1.1028	1.7711		2.1844	2.5481	3.1065	2.5287
C15	6.8251	7.6126	7.0827	7.0827	5.4283	5.4298	5.4298	4.2332	2.5519	2.8111	2.8111	1.5473	2.1844	2.1844		1.1032	1.1032	1.1018
H16	6.9927	7.7031	7.4095	7.1918	5.5501	5.3292	5.6209	4.5706	2.8155	2.6250	3.1760	2.2002	3.1065	2.5481	1.1032		1.7829	1.7820
H17	6.9927	7.7031	7.1918	7.4095	5.5501	5.6209	5.3292	4.5706	2.8155	3.1760	2.6250	2.2002	2.5481	3.1065	1.1032	1.7829		1.7820
H18	7.7187	8.5643	7.9125	7.9125	6.3869	6.4301	6.4301	5.0143	3.5140	3.8216	3.8216	2.1978	2.5287	2.5287	1.1018	1.7820	1.7820

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	111.066	C1	C5	H7	111.066
C1	C5	S8	109.165	H2	C1	H3	108.125
H2	C1	H4	108.125	H2	C1	C5	110.300
H3	C1	H4	108.115	H3	C1	C5	111.033
H4	C1	C5	111.033	C5	S8	C9	99.147
H6	C5	H7	108.846	H6	C5	S8	108.308
H7	C5	S8	108.308	S8	C9	H10	108.365
S8	C9	H11	108.365	S8	C9	C12	109.784
C9	C12	H13	109.377	C9	C12	H14	109.377
C9	C12	C15	111.350	H10	C9	H11	108.810
H10	C9	C12	110.725	H11	C9	C12	110.725
C12	C15	H16	111.108	C12	C15	H17	111.108
C12	C15	H18	111.006	H13	C12	H14	106.838
H13	C12	C15	109.895	H14	C12	C15	109.895
H16	C15	H17	107.810	H16	C15	H18	107.828
H17	C15	H18	107.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.353
2	H	0.155
3	H	0.151
4	H	0.151
5	C	-0.462
6	H	0.170
7	H	0.170
8	S	0.077
9	C	-0.546
10	H	0.165
11	H	0.165
12	C	-0.112
13	H	0.133
14	H	0.133
15	C	-0.418
16	H	0.126
17	H	0.126
18	H	0.169

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

	x	y	z	Total
	1.136	-1.538	0.000	1.912
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.094	2.606	0.000
y	2.606	-46.312	0.000
z	0.000	0.000	-46.541

Traceless
	x	y	z
x	4.332	2.606	0.000
y	2.606	-1.994	0.000
z	0.000	0.000	-2.338

Polar
3z²-r²	-4.676
x²-y²	4.217
xy	2.606
xz	0.000
yz	0.000

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

	x	y	z
x	12.032	2.432	0.000
y	2.432	11.794	0.000
z	0.000	0.000	7.369

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

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