CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.837422
Energy at 298.15K	-595.850071
Nuclear repulsion energy	298.962916

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3004	23.60
2	A'	3135	2999	33.54
3	A'	3064	2931	25.79
4	A'	3061	2929	35.81
5	A'	3057	2924	32.06
6	A'	3054	2922	27.59
7	A'	3047	2915	14.96
8	A'	1533	1466	4.54
9	A'	1530	1463	2.56
10	A'	1518	1452	0.79
11	A'	1515	1450	1.15
12	A'	1506	1441	10.59
13	A'	1436	1374	1.88
14	A'	1433	1371	3.76
15	A'	1393	1332	1.96
16	A'	1324	1266	20.42
17	A'	1272	1217	32.58
18	A'	1133	1084	3.27
19	A'	1081	1034	6.67
20	A'	1068	1022	0.17
21	A'	1010	966	4.91
22	A'	920	881	2.75
23	A'	779	745	1.58
24	A'	704	673	0.65
25	A'	383	367	0.39
26	A'	301	288	0.71
27	A'	272	260	0.92
28	A'	105	100	0.32
29	A"	3149	3013	25.42
30	A"	3131	2996	57.12
31	A"	3108	2973	3.60
32	A"	3102	2968	18.69
33	A"	3087	2953	2.16
34	A"	1526	1460	7.90
35	A"	1518	1452	8.62
36	A"	1336	1278	0.19
37	A"	1280	1224	0.03
38	A"	1254	1200	0.00
39	A"	1083	1036	1.37
40	A"	1055	1009	0.18
41	A"	880	842	0.08
42	A"	800	765	6.21
43	A"	755	723	4.04
44	A"	250	239	0.09
45	A"	244	234	0.03
46	A"	118	113	1.02
47	A"	66	63	0.46
48	A"	43	41	0.30

Unscaled Zero Point Vibrational Energy (zpe) 35777.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34227.8 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*

A	B	C
0.38534	0.03389	0.03209

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.363	2.293	0.000
H2	3.459	2.284	0.000
H3	2.029	2.842	0.886
H4	2.029	2.842	-0.886
C5	1.826	0.867	0.000
H6	2.178	0.326	-0.886
H7	2.178	0.326	0.886
S8	0.000	0.886	0.000
C9	-0.333	-0.908	0.000
H10	0.131	-1.360	-0.887
H11	0.131	-1.360	0.887
C12	-1.837	-1.173	0.000
H13	-2.288	-0.696	0.879
H14	-2.288	-0.696	-0.879
C15	-2.158	-2.667	0.000
H16	-1.744	-3.164	-0.885
H17	-1.744	-3.164	0.885
H18	-3.240	-2.835	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		1.0958	1.0951	1.0951	1.5238	2.1655	2.1655	2.7503	4.1853	4.3716	4.3716	5.4453	5.5979	5.5979	6.7110	6.8869	6.8869	7.5959
H2	1.0958		1.7729	1.7729	2.1620	2.5018	2.5018	3.7306	4.9563	5.0134	5.0134	6.3239	6.5325	6.5325	7.4869	7.5848	7.5848	8.4310
H3	1.0951	1.7729		1.7727	2.1744	3.0818	2.5209	2.9545	4.5200	4.9399	4.6107	5.6437	5.5813	5.8539	6.9759	7.3108	7.0928	7.7964
H4	1.0951	1.7729	1.7727		2.1744	2.5209	3.0818	2.9545	4.5200	4.6107	4.9399	5.6437	5.8539	5.5813	6.9759	7.0928	7.3108	7.7964
C5	1.5238	2.1620	2.1744	2.1744		1.0968	1.0968	1.8256	2.7948	2.9354	2.9354	4.1922	4.4872	4.4872	5.3250	5.4566	5.4566	6.2747
H6	2.1655	2.5018	3.0818	2.5209	1.0968		1.7727	2.4172	2.9347	2.6517	3.1899	4.3761	4.9096	4.5811	5.3424	5.2498	5.5407	6.3354
H7	2.1655	2.5018	2.5209	3.0818	1.0968	1.7727		2.4172	2.9347	3.1899	2.6517	4.3761	4.5811	4.9096	5.3424	5.5407	5.2498	6.3354
S8	2.7503	3.7306	2.9545	2.9545	1.8256	2.4172	2.4172		1.8250	2.4179	2.4179	2.7591	2.9169	2.9169	4.1566	4.4974	4.4974	4.9342
C9	4.1853	4.9563	4.5200	4.5200	2.7948	2.9347	2.9347	1.8250		1.0976	1.0976	1.5271	2.1542	2.1542	2.5343	2.8040	2.8040	3.4881
H10	4.3716	5.0134	4.9399	4.6107	2.9354	2.6517	3.1899	2.4179	1.0976		1.7735	2.1662	3.0675	2.5081	2.7809	2.6020	3.1482	3.7855
H11	4.3716	5.0134	4.6107	4.9399	2.9354	3.1899	2.6517	2.4179	1.0976	1.7735		2.1662	2.5081	3.0675	2.7809	3.1482	2.6020	3.7855
C12	5.4453	6.3239	5.6437	5.6437	4.1922	4.3761	4.3761	2.7591	1.5271	2.1662	2.1662		1.0975	1.0975	1.5277	2.1807	2.1807	2.1755
H13	5.5979	6.5325	5.5813	5.8539	4.4872	4.9096	4.5811	2.9169	2.1542	3.0675	2.5081	1.0975		1.7586	2.1620	3.0824	2.5273	2.5015
H14	5.5979	6.5325	5.8539	5.5813	4.4872	4.5811	4.9096	2.9169	2.1542	2.5081	3.0675	1.0975	1.7586		2.1620	2.5273	3.0824	2.5015
C15	6.7110	7.4869	6.9759	6.9759	5.3250	5.3424	5.3424	4.1566	2.5343	2.7809	2.7809	1.5277	2.1620	2.1620		1.0966	1.0966	1.0956
H16	6.8869	7.5848	7.3108	7.0928	5.4566	5.2498	5.5407	4.4974	2.8040	2.6020	3.1482	2.1807	3.0824	2.5273	1.0966		1.7709	1.7696
H17	6.8869	7.5848	7.0928	7.3108	5.4566	5.5407	5.2498	4.4974	2.8040	3.1482	2.6020	2.1807	2.5273	3.0824	1.0966	1.7709		1.7696
H18	7.5959	8.4310	7.7964	7.7964	6.2747	6.3354	6.3354	4.9342	3.4881	3.7855	3.7855	2.1755	2.5015	2.5015	1.0956	1.7696	1.7696

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	110.393	C1	C5	H7	110.393
C1	C5	S8	110.072	H2	C1	H3	108.035
H2	C1	H4	108.035	H2	C1	C5	110.169
H3	C1	H4	108.073	H3	C1	C5	111.204
H4	C1	C5	111.204	C5	S8	C9	99.915
H6	C5	H7	107.829	H6	C5	S8	109.052
H7	C5	S8	109.052	S8	C9	H10	109.096
S8	C9	H11	109.096	S8	C9	C12	110.483
C9	C12	H13	109.233	C9	C12	H14	109.233
C9	C12	C15	112.122	H10	C9	H11	107.775
H10	C9	C12	110.167	H11	C9	C12	110.167
C12	C15	H16	111.338	C12	C15	H17	111.338
C12	C15	H18	110.985	H13	C12	H14	106.487
H13	C12	C15	109.802	H14	C12	C15	109.802
H16	C15	H17	107.693	H16	C15	H18	107.653
H17	C15	H18	107.653

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	C	-0.522	-0.264
2	H	0.176	0.061
3	H	0.188	0.102
4	H	0.188	0.102
5	C	-0.458	0.076
6	H	0.189	0.053
7	H	0.189	0.053
8	S	0.100	-0.323
9	C	-0.459	-0.253
10	H	0.186	0.118
11	H	0.186	0.118
12	C	-0.321	0.256
13	H	0.180	0.012
14	H	0.180	0.012
15	C	-0.511	-0.464
16	H	0.168	0.114
17	H	0.168	0.114
18	H	0.174	0.110

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

	x	y	z	Total
	1.000	-1.342	0.000	1.674
CHELPG
AIM
ESP	1.002	-1.325	0.000	1.661

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.105	2.548	0.000
y	2.548	-46.729	0.000
z	0.000	0.000	-47.438

Traceless
	x	y	z
x	3.978	2.548	0.000
y	2.548	-1.458	0.000
z	0.000	0.000	-2.520

Polar
3z²-r²	-5.040
x²-y²	3.624
xy	2.548
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	354.321
(<r²>)^1/2	18.823

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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