CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-593.918612
Energy at 298.15K	-593.931098
Nuclear repulsion energy	302.749809

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3020	10.50
2	A'	3051	3018	17.93
3	A'	2971	2939	18.26
4	A'	2966	2934	33.51
5	A'	2960	2927	6.53
6	A'	2951	2919	22.77
7	A'	2933	2901	29.15
8	A'	1431	1416	9.07
9	A'	1426	1410	5.15
10	A'	1415	1400	1.34
11	A'	1409	1394	1.57
12	A'	1399	1384	6.77
13	A'	1342	1327	5.81
14	A'	1336	1322	10.70
15	A'	1313	1299	2.33
16	A'	1233	1220	11.75
17	A'	1179	1166	15.25
18	A'	1106	1094	3.43
19	A'	1069	1057	0.97
20	A'	1055	1044	2.30
21	A'	979	968	8.57
22	A'	904	895	4.49
23	A'	777	768	0.63
24	A'	704	697	0.06
25	A'	373	368	0.38
26	A'	302	299	0.55
27	A'	259	256	0.85
28	A'	98	97	0.24
29	A"	3051	3017	11.59
30	A"	3038	3005	25.90
31	A"	3003	2970	4.85
32	A"	2994	2961	10.42
33	A"	2973	2940	8.60
34	A"	1420	1405	11.20
35	A"	1410	1395	13.03
36	A"	1259	1245	0.35
37	A"	1204	1191	0.02
38	A"	1180	1167	0.00
39	A"	1013	1001	1.13
40	A"	988	977	0.47
41	A"	832	823	0.02
42	A"	761	752	6.52
43	A"	723	715	4.50
44	A"	236	234	0.05
45	A"	231	228	0.10
46	A"	114	112	0.81
47	A"	66	65	0.54
48	A"	42	42	0.23

Unscaled Zero Point Vibrational Energy (zpe) 34264.6 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 33891.1 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 LSDA/cc-pVTZ

A	B	C
0.38612	0.03514	0.03321

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.344	2.227	0.000
H2	3.443	2.221	0.000
H3	2.007	2.781	0.888
H4	2.007	2.781	-0.888
C5	1.798	0.828	0.000
H6	2.134	0.270	-0.890
H7	2.134	0.270	0.890
S8	0.000	0.883	0.000
C9	-0.335	-0.883	0.000
H10	0.134	-1.337	-0.890
H11	0.134	-1.337	0.890
C12	-1.817	-1.138	0.000
H13	-2.266	-0.649	0.881
H14	-2.266	-0.649	-0.881
C15	-2.130	-2.611	0.000
H16	-1.706	-3.107	-0.887
H17	-1.706	-3.107	0.887
H18	-3.212	-2.798	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		1.0989	1.0995	1.0995	1.5018	2.1593	2.1593	2.7018	4.1038	4.2872	4.2872	5.3504	5.5047	5.5047	6.5888	6.7555	6.7555	7.4910
H2	1.0989		1.7785	1.7785	2.1557	2.5120	2.5120	3.6937	4.8887	4.9401	4.9401	6.2402	6.4504	6.4504	7.3754	7.4623	7.4623	8.3352
H3	1.0995	1.7785		1.7751	2.1559	3.0788	2.5141	2.9017	4.4378	4.8614	4.5247	5.5465	5.4800	5.7582	6.8537	7.1838	6.9612	7.6911
H4	1.0995	1.7785	1.7751		2.1559	2.5141	3.0788	2.9017	4.4378	4.5247	4.8614	5.5465	5.7582	5.4800	6.8537	6.9612	7.1838	7.6911
C5	1.5018	2.1557	2.1559	2.1559		1.1022	1.1022	1.7987	2.7335	2.8722	2.8722	4.1141	4.4130	4.4130	5.2200	5.3429	5.3429	6.1842
H6	2.1593	2.5120	3.0788	2.5141	1.1022		1.7794	2.3915	2.8658	2.5662	3.1231	4.2870	4.8312	4.4952	5.2219	5.1139	5.4136	6.2276
H7	2.1593	2.5120	2.5141	3.0788	1.1022	1.7794		2.3915	2.8658	3.1231	2.5662	4.2870	4.4952	4.8312	5.2219	5.4136	5.1139	6.2276
S8	2.7018	3.6937	2.9017	2.9017	1.7987	2.3915	2.3915		1.7968	2.3958	2.3958	2.7169	2.8739	2.8739	4.0915	4.4289	4.4289	4.8852
C9	4.1038	4.8887	4.4378	4.4378	2.7335	2.8658	2.8658	1.7968		1.1040	1.1040	1.5038	2.1358	2.1358	2.4918	2.7596	2.7596	3.4567
H10	4.2872	4.9401	4.8614	4.5247	2.8722	2.5662	3.1231	2.3958	1.1040		1.7807	2.1532	3.0609	2.4967	2.7453	2.5528	3.1104	3.7576
H11	4.2872	4.9401	4.5247	4.8614	2.8722	3.1231	2.5662	2.3958	1.1040	1.7807		2.1532	2.4967	3.0609	2.7453	3.1104	2.5528	3.7576
C12	5.3504	6.2402	5.5465	5.5465	4.1141	4.2870	4.2870	2.7169	1.5038	2.1532	2.1532		1.1027	1.1027	1.5062	2.1625	2.1625	2.1689
H13	5.5047	6.4504	5.4800	5.7582	4.4130	4.8312	4.4952	2.8739	2.1358	3.0609	2.4967	1.1027		1.7610	2.1543	3.0782	2.5204	2.5071
H14	5.5047	6.4504	5.7582	5.4800	4.4130	4.4952	4.8312	2.8739	2.1358	2.4967	3.0609	1.1027	1.7610		2.1543	2.5204	3.0782	2.5071
C15	6.5888	7.3754	6.8537	6.8537	5.2200	5.2219	5.2219	4.0915	2.4918	2.7453	2.7453	1.5062	2.1543	2.1543		1.1006	1.1006	1.0986
H16	6.7555	7.4623	7.1838	6.9612	5.3429	5.1139	5.4136	4.4289	2.7596	2.5528	3.1104	2.1625	3.0782	2.5204	1.1006		1.7735	1.7745
H17	6.7555	7.4623	6.9612	7.1838	5.3429	5.4136	5.1139	4.4289	2.7596	3.1104	2.5528	2.1625	2.5204	3.0782	1.1006	1.7735		1.7745
H18	7.4910	8.3352	7.6911	7.6911	6.1842	6.2276	6.2276	4.8852	3.4567	3.7576	3.7576	2.1689	2.5071	2.5071	1.0986	1.7745	1.7745

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	111.113	C1	C5	H7	111.113
C1	C5	S8	109.562	H2	C1	H3	108.001
H2	C1	H4	108.001	H2	C1	C5	111.024
H3	C1	H4	107.658	H3	C1	C5	111.007
H4	C1	C5	111.007	C5	S8	C9	98.971
H6	C5	H7	107.641	H6	C5	S8	108.667
H7	C5	S8	108.667	S8	C9	H10	109.017
S8	C9	H11	109.017	S8	C9	C12	110.489
C9	C12	H13	109.084	C9	C12	H14	109.084
C9	C12	C15	111.755	H10	C9	H11	107.509
H10	C9	C12	110.370	H11	C9	C12	110.370
C12	C15	H16	111.156	C12	C15	H17	111.156
C12	C15	H18	111.796	H13	C12	H14	105.980
H13	C12	C15	110.379	H14	C12	C15	110.379
H16	C15	H17	107.347	H16	C15	H18	107.588
H17	C15	H18	107.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.359
2	H	0.121
3	H	0.124
4	H	0.124
5	C	-0.244
6	H	0.126
7	H	0.126
8	S	-0.043
9	C	-0.223
10	H	0.119
11	H	0.119
12	C	-0.234
13	H	0.127
14	H	0.127
15	C	-0.358
16	H	0.113
17	H	0.113
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
	0.873	-1.211	0.000	1.493
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.373	2.461	0.000
y	2.461	-48.014	0.000
z	0.000	0.000	-48.278

Traceless
	x	y	z
x	3.773	2.461	0.000
y	2.461	-1.689	0.000
z	0.000	0.000	-2.085

Polar
3z²-r²	-4.169
x²-y²	3.641
xy	2.461
xz	0.000
yz	0.000

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

	x	y	z
x	14.274	2.714	0.000
y	2.714	14.008	0.000
z	0.000	0.000	9.916

<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: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

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