CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-593.938034
Energy at 298.15K	-593.951123
Nuclear repulsion energy	300.604221

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2927	42.64
2	A'	3214	2920	56.56
3	A'	3173	2883	38.51
4	A'	3167	2878	46.71
5	A'	3162	2873	2.70
6	A'	3161	2872	39.87
7	A'	3150	2863	28.10
8	A'	1627	1479	4.66
9	A'	1620	1472	2.19
10	A'	1613	1466	0.31
11	A'	1611	1464	0.10
12	A'	1605	1459	10.04
13	A'	1537	1397	1.22
14	A'	1537	1396	0.92
15	A'	1503	1366	1.26
16	A'	1425	1295	17.43
17	A'	1376	1250	35.94
18	A'	1203	1093	2.08
19	A'	1146	1041	2.91
20	A'	1106	1005	0.41
21	A'	1054	958	2.90
22	A'	964	876	1.30
23	A'	832	756	2.90
24	A'	754	685	1.84
25	A'	414	376	0.31
26	A'	322	292	0.64
27	A'	295	268	0.69
28	A'	115	105	0.30
29	A"	3235	2940	40.46
30	A"	3222	2928	92.82
31	A"	3207	2913	3.53
32	A"	3202	2909	2.23
33	A"	3182	2891	0.04
34	A"	1615	1467	6.47
35	A"	1610	1463	7.85
36	A"	1429	1299	0.36
37	A"	1372	1247	0.04
38	A"	1349	1226	0.04
39	A"	1159	1053	0.43
40	A"	1128	1025	0.03
41	A"	934	849	0.06
42	A"	846	768	2.86
43	A"	799	726	1.88
44	A"	261	237	0.01
45	A"	253	230	0.12
46	A"	126	114	1.13
47	A"	74	68	0.65
48	A"	56	51	0.30

Unscaled Zero Point Vibrational Energy (zpe) 37482.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34056.5 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 HF/6-311+G(3df,2p)

A	B	C
0.39555	0.03405	0.03228

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.333	2.315	0.000
H2	3.417	2.315	0.000
H3	1.997	2.854	0.877
H4	1.997	2.854	-0.877
C5	1.810	0.885	0.000
H6	2.163	0.356	-0.876
H7	2.163	0.356	0.876
S8	0.000	0.874	0.000
C9	-0.324	-0.907	0.000
H10	0.137	-1.346	-0.877
H11	0.137	-1.346	0.877
C12	-1.824	-1.183	0.000
H13	-2.273	-0.718	0.870
H14	-2.273	-0.718	-0.870
C15	-2.133	-2.678	0.000
H16	-1.719	-3.165	-0.877
H17	-1.719	-3.165	0.877
H18	-3.203	-2.850	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		1.0838	1.0830	1.0830	1.5229	2.1531	2.1531	2.7429	4.1764	4.3590	4.3590	5.4334	5.5837	5.5837	6.6993	6.8721	6.8721	7.5719
H2	1.0838		1.7544	1.7544	2.1510	2.4857	2.4857	3.7087	4.9369	4.9933	4.9933	6.3011	6.5066	6.5066	7.4654	7.5618	7.5618	8.3967
H3	1.0830	1.7544		1.7543	2.1634	3.0564	2.5034	2.9458	4.5052	4.9170	4.5936	5.6271	5.5668	5.8346	6.9588	7.2877	7.0736	7.7681
H4	1.0830	1.7544	1.7543		2.1634	2.5034	3.0564	2.9458	4.5052	4.5936	4.9170	5.6271	5.8346	5.5668	6.9588	7.0736	7.2877	7.7681
C5	1.5229	2.1510	2.1634	2.1634		1.0827	1.0827	1.8100	2.7864	2.9236	2.9236	4.1812	4.4721	4.4721	5.3144	5.4432	5.4432	6.2516
H6	2.1531	2.4857	3.0564	2.5034	1.0827		1.7526	2.3901	2.9231	2.6460	3.1740	4.3620	4.8867	4.5640	5.3315	5.2409	5.5262	6.3116
H7	2.1531	2.4857	2.5034	3.0564	1.0827	1.7526		2.3901	2.9231	3.1740	2.6460	4.3620	4.5640	4.8867	5.3315	5.5262	5.2409	6.3116
S8	2.7429	3.7087	2.9458	2.9458	1.8100	2.3901	2.3901		1.8096	2.3907	2.3907	2.7490	2.9082	2.9082	4.1428	4.4759	4.4759	4.9118
C9	4.1764	4.9369	4.5052	4.5052	2.7864	2.9231	2.9231	1.8096		1.0835	1.0835	1.5251	2.1433	2.1433	2.5318	2.7956	2.7956	3.4737
H10	4.3590	4.9933	4.9170	4.5936	2.9236	2.6460	3.1740	2.3907	1.0835		1.7534	2.1538	3.0424	2.4908	2.7738	2.5987	3.1348	3.7662
H11	4.3590	4.9933	4.5936	4.9170	2.9236	3.1740	2.6460	2.3907	1.0835	1.7534		2.1538	2.4908	3.0424	2.7738	3.1348	2.5987	3.7662
C12	5.4334	6.3011	5.6271	5.6271	4.1812	4.3620	4.3620	2.7490	1.5251	2.1538	2.1538		1.0847	1.0847	1.5261	2.1692	2.1692	2.1636
H13	5.5837	6.5066	5.5668	5.8346	4.4721	4.8867	4.5640	2.9082	2.1433	3.0424	2.4908	1.0847		1.7406	2.1493	3.0573	2.5090	2.4839
H14	5.5837	6.5066	5.8346	5.5668	4.4721	4.5640	4.8867	2.9082	2.1433	2.4908	3.0424	1.0847	1.7406		2.1493	2.5090	3.0573	2.4839
C15	6.6993	7.4654	6.9588	6.9588	5.3144	5.3315	5.3315	4.1428	2.5318	2.7738	2.7738	1.5261	2.1493	2.1493		1.0847	1.0847	1.0836
H16	6.8721	7.5618	7.2877	7.0736	5.4432	5.2409	5.5262	4.4759	2.7956	2.5987	3.1348	2.1692	3.0573	2.5090	1.0847		1.7532	1.7515
H17	6.8721	7.5618	7.0736	7.2877	5.4432	5.5262	5.2409	4.4759	2.7956	3.1348	2.5987	2.1692	2.5090	3.0573	1.0847	1.7532		1.7515
H18	7.5719	8.3967	7.7681	7.7681	6.2516	6.3116	6.3116	4.9118	3.4737	3.7662	3.7662	2.1636	2.4839	2.4839	1.0836	1.7515	1.7515

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	110.306	C1	C5	H7	110.306
C1	C5	S8	110.469	H2	C1	H3	108.127
H2	C1	H4	108.127	H2	C1	C5	110.075
H3	C1	H4	108.179	H3	C1	C5	111.112
H4	C1	C5	111.112	C5	S8	C9	100.673
H6	C5	H7	108.070	H6	C5	S8	108.815
H7	C5	S8	108.815	S8	C9	H10	108.848
S8	C9	H11	108.848	S8	C9	C12	110.758
C9	C12	H13	109.257	C9	C12	H14	109.257
C9	C12	C15	112.149	H10	C9	H11	108.019
H10	C9	C12	110.153	H11	C9	C12	110.153
C12	C15	H16	111.243	C12	C15	H17	111.243
C12	C15	H18	110.859	H13	C12	H14	106.711
H13	C12	C15	109.658	H14	C12	C15	109.658
H16	C15	H17	107.830	H16	C15	H18	107.753
H17	C15	H18	107.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	H	0.122
3	H	0.146
4	H	0.146
5	C	-0.091
6	H	0.135
7	H	0.135
8	S	-0.376
9	C	-0.304
10	H	0.149
11	H	0.149
12	C	0.013
13	H	0.138
14	H	0.138
15	C	-0.438
16	H	0.132
17	H	0.132
18	H	0.123

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

	x	y	z	Total
	1.036	-1.358	0.000	1.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.387	2.540	0.000
y	2.540	-48.199	0.000
z	0.000	0.000	-48.416

Traceless
	x	y	z
x	3.920	2.540	0.000
y	2.540	-1.797	0.000
z	0.000	0.000	-2.123

Polar
3z²-r²	-4.246
x²-y²	3.812
xy	2.540
xz	0.000
yz	0.000

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

	x	y	z
x	13.137	2.349	0.000
y	2.349	13.139	0.000
z	0.000	0.000	9.865

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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