CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-595.956295
Energy at 298.15K	-595.968949
Nuclear repulsion energy	297.708597

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2990	27.07
2	A'	3116	2985	38.08
3	A'	3055	2926	26.79
4	A'	3050	2922	44.37
5	A'	3048	2920	33.03
6	A'	3044	2916	24.97
7	A'	3037	2909	10.29
8	A'	1540	1475	3.00
9	A'	1535	1471	1.54
10	A'	1524	1460	0.57
11	A'	1521	1457	1.30
12	A'	1513	1449	10.81
13	A'	1441	1380	0.38
14	A'	1440	1380	2.52
15	A'	1397	1338	1.31
16	A'	1327	1271	21.63
17	A'	1279	1226	42.47
18	A'	1129	1082	2.81
19	A'	1078	1032	6.01
20	A'	1051	1007	0.13
21	A'	1001	958	3.79
22	A'	913	874	2.05
23	A'	761	729	2.19
24	A'	687	658	1.25
25	A'	384	367	0.39
26	A'	298	286	0.71
27	A'	273	262	0.82
28	A'	106	102	0.31
29	A"	3132	3000	30.20
30	A"	3113	2983	67.94
31	A"	3092	2962	0.02
32	A"	3089	2959	21.49
33	A"	3071	2942	0.83
34	A"	1530	1465	6.39
35	A"	1524	1460	7.00
36	A"	1339	1283	0.18
37	A"	1282	1228	0.01
38	A"	1260	1207	0.01
39	A"	1085	1039	1.26
40	A"	1057	1012	0.08
41	A"	882	845	0.09
42	A"	802	768	5.06
43	A"	759	727	3.21
44	A"	250	239	0.08
45	A"	244	234	0.03
46	A"	119	114	0.95
47	A"	71	68	0.40
48	A"	48	46	0.28

Unscaled Zero Point Vibrational Energy (zpe) 35705.6 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34206.0 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 B3LYPultrafine/6-31G*

A	B	C
0.38169	0.03356	0.03176

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.387	2.293	0.000
H2	3.483	2.276	0.000
H3	2.057	2.845	0.886
H4	2.057	2.845	-0.886
C5	1.838	0.867	0.000
H6	2.184	0.323	-0.886
H7	2.184	0.323	0.886
S8	0.000	0.894	0.000
C9	-0.341	-0.912	0.000
H10	0.123	-1.362	-0.887
H11	0.123	-1.362	0.887
C12	-1.849	-1.176	0.000
H13	-2.300	-0.699	0.879
H14	-2.300	-0.699	-0.879
C15	-2.174	-2.674	0.000
H16	-1.760	-3.172	-0.886
H17	-1.760	-3.172	0.886
H18	-3.257	-2.841	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		1.0960	1.0951	1.0951	1.5284	2.1701	2.1701	2.7668	4.2085	4.3899	4.3899	5.4754	5.6296	5.6296	6.7436	6.9172	6.9172	7.6296
H2	1.0960		1.7731	1.7731	2.1659	2.5071	2.5071	3.7469	4.9779	5.0306	5.0306	6.3517	6.5622	6.5622	7.5166	7.6123	7.6123	8.4618
H3	1.0951	1.7731		1.7728	2.1786	3.0856	2.5255	2.9701	4.5437	4.9579	4.6300	5.6752	5.6159	5.8870	7.0102	7.3422	7.1251	7.8324
H4	1.0951	1.7731	1.7728		2.1786	2.5255	3.0856	2.9701	4.5437	4.6300	4.9579	5.6752	5.8870	5.6159	7.0102	7.1251	7.3422	7.8324
C5	1.5284	2.1659	2.1786	2.1786		1.0963	1.0963	1.8380	2.8123	2.9486	2.9486	4.2151	4.5107	4.5107	5.3509	5.4808	5.4808	6.3010
H6	2.1701	2.5071	3.0856	2.5255	1.0963		1.7725	2.4256	2.9471	2.6622	3.1985	4.3934	4.9266	4.5993	5.3630	5.2698	5.5597	6.3562
H7	2.1701	2.5071	2.5255	3.0856	1.0963	1.7725		2.4256	2.9471	3.1985	2.6622	4.3934	4.5993	4.9266	5.3630	5.5597	5.2698	6.3562
S8	2.7668	3.7469	2.9701	2.9701	1.8380	2.4256	2.4256		1.8376	2.4271	2.4271	2.7756	2.9326	2.9326	4.1782	4.5180	4.5180	4.9554
C9	4.2085	4.9779	4.5437	4.5437	2.8123	2.9471	2.9471	1.8376		1.0972	1.0972	1.5315	2.1582	2.1582	2.5430	2.8118	2.8118	3.4965
H10	4.3899	5.0306	4.9579	4.6300	2.9486	2.6622	3.1985	2.4271	1.0972		1.7732	2.1705	3.0709	2.5123	2.7900	2.6118	3.1563	3.7944
H11	4.3899	5.0306	4.6300	4.9579	2.9486	3.1985	2.6622	2.4271	1.0972	1.7732		2.1705	2.5123	3.0709	2.7900	3.1563	2.6118	3.7944
C12	5.4754	6.3517	5.6752	5.6752	4.2151	4.3934	4.3934	2.7756	1.5315	2.1705	2.1705		1.0974	1.0974	1.5330	2.1852	2.1852	2.1803
H13	5.6296	6.5622	5.6159	5.8870	4.5107	4.9266	4.5993	2.9326	2.1582	3.0709	2.5123	1.0974		1.7589	2.1659	3.0857	2.5311	2.5055
H14	5.6296	6.5622	5.8870	5.6159	4.5107	4.5993	4.9266	2.9326	2.1582	2.5123	3.0709	1.0974	1.7589		2.1659	2.5311	3.0857	2.5055
C15	6.7436	7.5166	7.0102	7.0102	5.3509	5.3630	5.3630	4.1782	2.5430	2.7900	2.7900	1.5330	2.1659	2.1659		1.0968	1.0968	1.0957
H16	6.9172	7.6123	7.3422	7.1251	5.4808	5.2698	5.5597	4.5180	2.8118	2.6118	3.1563	2.1852	3.0857	2.5311	1.0968		1.7711	1.7702
H17	6.9172	7.6123	7.1251	7.3422	5.4808	5.5597	5.2698	4.5180	2.8118	3.1563	2.6118	2.1852	2.5311	3.0857	1.0968	1.7711		1.7702
H18	7.6296	8.4618	7.8324	7.8324	6.3010	6.3562	6.3562	4.9554	3.4965	3.7944	3.7944	2.1803	2.5055	2.5055	1.0957	1.7702	1.7702

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	110.465	C1	C5	H7	110.465
C1	C5	S8	110.213	H2	C1	H3	108.038
H2	C1	H4	108.038	H2	C1	C5	110.144
H3	C1	H4	108.080	H3	C1	C5	111.210
H4	C1	C5	111.210	C5	S8	C9	99.839
H6	C5	H7	107.887	H6	C5	S8	108.876
H7	C5	S8	108.876	S8	C9	H10	108.959
S8	C9	H11	108.959	S8	C9	C12	110.617
C9	C12	H13	109.246	C9	C12	H14	109.246
C9	C12	C15	112.161	H10	C9	H11	107.807
H10	C9	C12	110.218	H11	C9	C12	110.218
C12	C15	H16	111.313	C12	C15	H17	111.313
C12	C15	H18	110.981	H13	C12	H14	106.528
H13	C12	C15	109.749	H14	C12	C15	109.749
H16	C15	H17	107.684	H16	C15	H18	107.687
H17	C15	H18	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	H	0.151
3	H	0.164
4	H	0.164
5	C	-0.392
6	H	0.164
7	H	0.164
8	S	0.077
9	C	-0.396
10	H	0.160
11	H	0.160
12	C	-0.262
13	H	0.153
14	H	0.153
15	C	-0.445
16	H	0.145
17	H	0.145
18	H	0.150

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

	x	y	z	Total
	0.981	-1.323	0.000	1.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.501	2.479	0.000
y	2.479	-47.120	0.000
z	0.000	0.000	-47.757

Traceless
	x	y	z
x	3.937	2.479	0.000
y	2.479	-1.491	0.000
z	0.000	0.000	-2.446

Polar
3z²-r²	-4.893
x²-y²	3.618
xy	2.479
xz	0.000
yz	0.000

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

	x	y	z
x	12.014	2.354	0.000
y	2.354	11.616	0.000
z	0.000	0.000	8.502

<r²> (average value of r²) Å²

<r²>	357.695
(<r²>)^1/2	18.913

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

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