CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-593.874459
Energy at 298.15K	-593.887543
Nuclear repulsion energy	300.070097

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2935	38.67
2	A'	3234	2929	50.67
3	A'	3187	2886	36.93
4	A'	3180	2880	44.05
5	A'	3175	2875	3.82
6	A'	3173	2873	35.83
7	A'	3163	2864	28.66
8	A'	1628	1474	2.22
9	A'	1621	1468	0.85
10	A'	1614	1461	0.79
11	A'	1612	1459	0.07
12	A'	1606	1454	10.74
13	A'	1538	1393	0.69
14	A'	1536	1391	0.44
15	A'	1504	1362	1.73
16	A'	1427	1292	21.45
17	A'	1377	1247	42.50
18	A'	1203	1089	2.24
19	A'	1147	1038	3.55
20	A'	1106	1002	0.33
21	A'	1054	955	2.67
22	A'	964	873	1.30
23	A'	832	754	3.10
24	A'	754	683	1.90
25	A'	413	374	0.29
26	A'	321	291	0.68
27	A'	294	266	0.65
28	A'	115	105	0.31
29	A"	3255	2948	40.39
30	A"	3241	2935	89.82
31	A"	3227	2922	3.93
32	A"	3222	2917	1.10
33	A"	3201	2899	0.00
34	A"	1616	1463	5.10
35	A"	1611	1459	5.65
36	A"	1430	1295	0.24
37	A"	1373	1243	0.02
38	A"	1350	1222	0.03
39	A"	1158	1049	0.40
40	A"	1128	1022	0.07
41	A"	933	845	0.03
42	A"	845	765	2.89
43	A"	797	722	1.91
44	A"	262	237	0.04
45	A"	256	232	0.12
46	A"	127	115	1.12
47	A"	78	70	0.62
48	A"	57	51	0.29

Unscaled Zero Point Vibrational Energy (zpe) 37592.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34039.7 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/6-31G(2df,p)

A	B	C
0.39339	0.03395	0.03218

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.341	2.315	0.000
H2	3.427	2.312	0.000
H3	2.004	2.854	0.879
H4	2.004	2.854	-0.879
C5	1.814	0.883	0.000
H6	2.167	0.353	-0.878
H7	2.167	0.353	0.878
S8	0.000	0.877	0.000
C9	-0.325	-0.908	0.000
H10	0.136	-1.349	-0.878
H11	0.136	-1.349	0.878
C12	-1.828	-1.183	0.000
H13	-2.277	-0.716	0.872
H14	-2.277	-0.716	-0.872
C15	-2.140	-2.680	0.000
H16	-1.726	-3.168	-0.878
H17	-1.726	-3.168	0.878
H18	-3.212	-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		1.0858	1.0850	1.0850	1.5253	2.1566	2.1566	2.7476	4.1825	4.3652	4.3652	5.4419	5.5924	5.5924	6.7097	6.8824	6.8824	7.5835
H2	1.0858		1.7582	1.7582	2.1542	2.4892	2.4892	3.7152	4.9438	4.9998	4.9998	6.3106	6.5164	6.5164	7.4765	7.5725	7.5725	8.4091
H3	1.0850	1.7582		1.7577	2.1664	3.0611	2.5071	2.9496	4.5112	4.9237	4.5997	5.6353	5.5746	5.8431	6.9690	7.2981	7.0835	7.7792
H4	1.0850	1.7582	1.7577		2.1664	2.5071	3.0611	2.9496	4.5112	4.5997	4.9237	5.6353	5.8431	5.5746	6.9690	7.0835	7.2981	7.7792
C5	1.5253	2.1542	2.1664	2.1664		1.0845	1.0845	1.8142	2.7900	2.9273	2.9273	4.1873	4.4786	4.4786	5.3223	5.4509	5.4509	6.2608
H6	2.1566	2.4892	3.0611	2.5071	1.0845		1.7552	2.3957	2.9270	2.6491	3.1779	4.3685	4.8940	4.5706	5.3394	5.2481	5.5340	6.3209
H7	2.1566	2.4892	2.5071	3.0611	1.0845	1.7552		2.3957	2.9270	3.1779	2.6491	4.3685	4.5706	4.8940	5.3394	5.5340	5.2481	6.3209
S8	2.7476	3.7152	2.9496	2.9496	1.8142	2.3957	2.3957		1.8138	2.3963	2.3963	2.7538	2.9124	2.9124	4.1502	4.4839	4.4839	4.9196
C9	4.1825	4.9438	4.5112	4.5112	2.7900	2.9270	2.9270	1.8138		1.0853	1.0853	1.5277	2.1468	2.1468	2.5361	2.8000	2.8000	3.4793
H10	4.3652	4.9998	4.9237	4.5997	2.9273	2.6491	3.1779	2.3963	1.0853		1.7556	2.1576	3.0476	2.4953	2.7787	2.6028	3.1397	3.7727
H11	4.3652	4.9998	4.5997	4.9237	2.9273	3.1779	2.6491	2.3963	1.0853	1.7556		2.1576	2.4953	3.0476	2.7787	3.1397	2.6028	3.7727
C12	5.4419	6.3106	5.6353	5.6353	4.1873	4.3685	4.3685	2.7538	1.5277	2.1576	2.1576		1.0866	1.0866	1.5284	2.1724	2.1724	2.1665
H13	5.5924	6.5164	5.5746	5.8431	4.4786	4.8940	4.5706	2.9124	2.1468	3.0476	2.4953	1.0866		1.7435	2.1529	3.0624	2.5131	2.4875
H14	5.5924	6.5164	5.8431	5.5746	4.4786	4.5706	4.8940	2.9124	2.1468	2.4953	3.0476	1.0866	1.7435		2.1529	2.5131	3.0624	2.4875
C15	6.7097	7.4765	6.9690	6.9690	5.3223	5.3394	5.3394	4.1502	2.5361	2.7787	2.7787	1.5284	2.1529	2.1529		1.0866	1.0866	1.0856
H16	6.8824	7.5725	7.2981	7.0835	5.4509	5.2481	5.5340	4.4839	2.8000	2.6028	3.1397	2.1724	3.0624	2.5131	1.0866		1.7563	1.7552
H17	6.8824	7.5725	7.0835	7.2981	5.4509	5.5340	5.2481	4.4839	2.8000	3.1397	2.6028	2.1724	2.5131	3.0624	1.0866	1.7563		1.7552
H18	7.5835	8.4091	7.7792	7.7792	6.2608	6.3209	6.3209	4.9196	3.4793	3.7727	3.7727	2.1665	2.4875	2.4875	1.0856	1.7552	1.7552

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	110.303	C1	C5	H7	110.303
C1	C5	S8	110.423	H2	C1	H3	108.186
H2	C1	H4	108.186	H2	C1	C5	110.042
H3	C1	H4	108.196	H3	C1	C5	111.065
H4	C1	C5	111.065	C5	S8	C9	100.536
H6	C5	H7	108.040	H6	C5	S8	108.857
H7	C5	S8	108.857	S8	C9	H10	108.890
S8	C9	H11	108.890	S8	C9	C12	110.708
C9	C12	H13	109.240	C9	C12	H14	109.240
C9	C12	C15	112.167	H10	C9	H11	107.953
H10	C9	C12	110.169	H11	C9	C12	110.169
C12	C15	H16	111.221	C12	C15	H17	111.221
C12	C15	H18	110.811	H13	C12	H14	106.697
H13	C12	C15	109.672	H14	C12	C15	109.672
H16	C15	H17	107.822	H16	C15	H18	107.805
H17	C15	H18	107.805

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.419
2	H	0.140
3	H	0.151
4	H	0.151
5	C	-0.262
6	H	0.144
7	H	0.144
8	S	-0.098
9	C	-0.268
10	H	0.142
11	H	0.142
12	C	-0.236
13	H	0.139
14	H	0.139
15	C	-0.413
16	H	0.133
17	H	0.133
18	H	0.139

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

	x	y	z	Total
	1.043	-1.367	0.000	1.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.959	2.450	0.000
y	2.450	-47.696	0.000
z	0.000	0.000	-47.974

Traceless
	x	y	z
x	3.876	2.450	0.000
y	2.450	-1.730	0.000
z	0.000	0.000	-2.146

Polar
3z²-r²	-4.292
x²-y²	3.737
xy	2.450
xz	0.000
yz	0.000

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

	x	y	z
x	11.816	2.182	0.000
y	2.182	11.595	0.000
z	0.000	0.000	8.706

<r²> (average value of r²) Å²

<r²>	353.673
(<r²>)^1/2	18.806

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

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

States and conformations

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