CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.861034
Energy at 298.15K	-595.873658
Nuclear repulsion energy	299.630821

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3007	20.02
2	A'	3124	3004	29.14
3	A'	3049	2931	23.40
4	A'	3048	2930	32.11
5	A'	3043	2925	28.14
6	A'	3040	2923	24.49
7	A'	3032	2915	15.07
8	A'	1501	1444	3.51
9	A'	1497	1439	2.05
10	A'	1486	1429	0.50
11	A'	1480	1423	0.90
12	A'	1472	1415	9.20
13	A'	1405	1350	1.31
14	A'	1400	1346	1.88
15	A'	1367	1314	0.65
16	A'	1294	1245	17.36
17	A'	1244	1196	35.91
18	A'	1120	1077	2.69
19	A'	1067	1026	3.71
20	A'	1060	1019	0.42
21	A'	1000	961	4.77
22	A'	913	878	2.22
23	A'	778	748	1.52
24	A'	704	677	0.55
25	A'	379	365	0.26
26	A'	301	289	0.59
27	A'	268	257	0.70
28	A'	103	99	0.34
29	A"	3137	3016	20.67
30	A"	3121	3000	47.30
31	A"	3096	2976	3.52
32	A"	3090	2971	14.74
33	A"	3074	2955	1.83
34	A"	1494	1436	6.58
35	A"	1485	1428	7.16
36	A"	1316	1265	0.17
37	A"	1259	1211	0.01
38	A"	1235	1188	0.00
39	A"	1060	1019	0.78
40	A"	1032	992	0.23
41	A"	865	831	0.02
42	A"	786	755	4.86
43	A"	744	715	3.31
44	A"	244	235	0.03
45	A"	238	229	0.12
46	A"	116	112	0.99
47	A"	69	66	0.57
48	A"	45	43	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35403.7 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34037.1 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 B3PW91/6-31G(2df,p)

A	B	C
0.38798	0.03404	0.03224

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.350	2.297	0.000
H2	3.445	2.293	0.000
H3	2.012	2.844	0.885
H4	2.012	2.844	-0.885
C5	1.818	0.869	0.000
H6	2.169	0.328	-0.886
H7	2.169	0.328	0.886
S8	0.000	0.881	0.000
C9	-0.327	-0.906	0.000
H10	0.139	-1.353	-0.886
H11	0.139	-1.353	0.886
C12	-1.829	-1.173	0.000
H13	-2.280	-0.695	0.878
H14	-2.280	-0.695	-0.878
C15	-2.150	-2.666	0.000
H16	-1.735	-3.162	-0.884
H17	-1.735	-3.162	0.884
H18	-3.231	-2.836	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		1.0946	1.0941	1.0941	1.5231	2.1662	2.1662	2.7434	4.1743	4.3581	4.3581	5.4320	5.5822	5.5822	6.6990	6.8756	6.8756	7.5820
H2	1.0946		1.7716	1.7716	2.1615	2.5048	2.5048	3.7228	4.9458	5.0005	5.0005	6.3111	6.5173	6.5173	7.4761	7.5748	7.5748	8.4183
H3	1.0941	1.7716		1.7705	2.1723	3.0804	2.5203	2.9468	4.5075	4.9252	4.5957	5.6281	5.5632	5.8359	6.9615	7.2972	7.0794	7.7800
H4	1.0941	1.7716	1.7705		2.1723	2.5203	3.0804	2.9468	4.5075	4.5957	4.9252	5.6281	5.8359	5.5632	6.9615	7.0794	7.2972	7.7800
C5	1.5231	2.1615	2.1723	2.1723		1.0955	1.0955	1.8184	2.7847	2.9229	2.9229	4.1806	4.4740	4.4740	5.3146	5.4467	5.4467	6.2627
H6	2.1662	2.5048	3.0804	2.5203	1.0955		1.7717	2.4070	2.9216	2.6352	3.1755	4.3614	4.8938	4.5650	5.3290	5.2369	5.5280	6.3205
H7	2.1662	2.5048	2.5203	3.0804	1.0955	1.7717		2.4070	2.9216	3.1755	2.6352	4.3614	4.5650	4.8938	5.3290	5.5280	5.2369	6.3205
S8	2.7434	3.7228	2.9468	2.9468	1.8184	2.4070	2.4070		1.8173	2.4078	2.4078	2.7508	2.9078	2.9078	4.1479	4.4883	4.4883	4.9248
C9	4.1743	4.9458	4.5075	4.5075	2.7847	2.9216	2.9216	1.8173		1.0965	1.0965	1.5260	2.1520	2.1520	2.5338	2.8029	2.8029	3.4865
H10	4.3581	5.0005	4.9252	4.5957	2.9229	2.6352	3.1755	2.4078	1.0965		1.7722	2.1665	3.0658	2.5075	2.7838	2.6055	3.1501	3.7871
H11	4.3581	5.0005	4.5957	4.9252	2.9229	3.1755	2.6352	2.4078	1.0965	1.7722		2.1665	2.5075	3.0658	2.7838	3.1501	2.6055	3.7871
C12	5.4320	6.3111	5.6281	5.6281	4.1806	4.3614	4.3614	2.7508	1.5260	2.1665	2.1665		1.0965	1.0965	1.5269	2.1791	2.1791	2.1744
H13	5.5822	6.5173	5.5632	5.8359	4.4740	4.8938	4.5650	2.9078	2.1520	3.0658	2.5075	1.0965		1.7558	2.1615	3.0805	2.5267	2.5012
H14	5.5822	6.5173	5.8359	5.5632	4.4740	4.5650	4.8938	2.9078	2.1520	2.5075	3.0658	1.0965	1.7558		2.1615	2.5267	3.0805	2.5012
C15	6.6990	7.4761	6.9615	6.9615	5.3146	5.3290	5.3290	4.1479	2.5338	2.7838	2.7838	1.5269	2.1615	2.1615		1.0955	1.0955	1.0943
H16	6.8756	7.5748	7.2972	7.0794	5.4467	5.2369	5.5280	4.4883	2.8029	2.6055	3.1501	2.1791	3.0805	2.5267	1.0955		1.7686	1.7679
H17	6.8756	7.5748	7.0794	7.2972	5.4467	5.5280	5.2369	4.4883	2.8029	3.1501	2.6055	2.1791	2.5267	3.0805	1.0955	1.7686		1.7679
H18	7.5820	8.4183	7.7800	7.7800	6.2627	6.3205	6.3205	4.9248	3.4865	3.7871	3.7871	2.1744	2.5012	2.5012	1.0943	1.7679	1.7679

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	110.565	C1	C5	H7	110.565
C1	C5	S8	110.056	H2	C1	H3	108.083
H2	C1	H4	108.083	H2	C1	C5	110.247
H3	C1	H4	108.019	H3	C1	C5	111.145
H4	C1	C5	111.145	C5	S8	C9	99.981
H6	C5	H7	107.918	H6	C5	S8	108.839
H7	C5	S8	108.839	S8	C9	H10	108.928
S8	C9	H11	108.928	S8	C9	C12	110.427
C9	C12	H13	109.187	C9	C12	H14	109.187
C9	C12	C15	112.184	H10	C9	H11	107.832
H10	C9	C12	110.333	H11	C9	C12	110.333
C12	C15	H16	111.323	C12	C15	H17	111.323
C12	C15	H18	111.027	H13	C12	H14	106.375
H13	C12	C15	109.867	H14	C12	C15	109.867
H16	C15	H17	107.645	H16	C15	H18	107.672
H17	C15	H18	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.450
2	H	0.143
3	H	0.158
4	H	0.158
5	C	-0.239
6	H	0.145
7	H	0.145
8	S	-0.130
9	C	-0.239
10	H	0.142
11	H	0.142
12	C	-0.232
13	H	0.142
14	H	0.142
15	C	-0.450
16	H	0.140
17	H	0.140
18	H	0.143

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

	x	y	z	Total
	0.976	-1.300	0.000	1.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.019	2.438	0.000
y	2.438	-46.590	0.000
z	0.000	0.000	-47.144

Traceless
	x	y	z
x	3.848	2.438	0.000
y	2.438	-1.509	0.000
z	0.000	0.000	-2.339

Polar
3z²-r²	-4.678
x²-y²	3.571
xy	2.438
xz	0.000
yz	0.000

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

	x	y	z
x	12.474	2.468	0.000
y	2.468	12.223	0.000
z	0.000	0.000	8.972

<r²> (average value of r²) Å²

<r²>	352.737
(<r²>)^1/2	18.781

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

using model chemistry: B3PW91/6-31G(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: B3PW91/6-31G(2df,p)

States and conformations

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