CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-595.930326
Energy at 298.15K	-595.942934
Nuclear repulsion energy	300.352181

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3002	24.77
2	A'	3124	3000	34.90
3	A'	3053	2931	30.30
4	A'	3052	2931	25.70
5	A'	3049	2928	36.61
6	A'	3044	2922	28.60
7	A'	3038	2917	20.87
8	A'	1504	1444	5.84
9	A'	1500	1440	3.06
10	A'	1490	1430	0.92
11	A'	1485	1425	0.44
12	A'	1475	1416	7.44
13	A'	1406	1350	2.21
14	A'	1404	1348	4.44
15	A'	1369	1314	1.99
16	A'	1302	1250	20.38
17	A'	1248	1198	29.54
18	A'	1124	1079	3.26
19	A'	1072	1029	3.73
20	A'	1064	1022	0.58
21	A'	1003	963	5.50
22	A'	915	879	2.85
23	A'	776	745	1.64
24	A'	701	673	0.84
25	A'	376	361	0.35
26	A'	300	288	0.74
27	A'	263	253	0.83
28	A'	100	96	0.27
29	A"	3135	3010	27.20
30	A"	3120	2995	61.49
31	A"	3099	2975	1.32
32	A"	3093	2970	18.81
33	A"	3076	2954	2.48
34	A"	1495	1435	8.83
35	A"	1487	1428	9.77
36	A"	1317	1264	0.26
37	A"	1261	1211	0.08
38	A"	1234	1185	0.06
39	A"	1066	1024	3.14
40	A"	1039	998	0.04
41	A"	868	833	0.50
42	A"	790	758	7.40
43	A"	748	718	4.07
44	A"	244	234	0.05
45	A"	239	229	0.07
46	A"	112	108	0.93
47	A"	62	60	0.49
48	A"	41	39	0.31

Unscaled Zero Point Vibrational Energy (zpe) 35443.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34029.7 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 B1B95/6-311G**

A	B	C
0.38568	0.03427	0.03242

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.371	2.261	0.000
H2	3.462	2.240	0.000
H3	2.044	2.812	0.883
H4	2.044	2.812	-0.883
C5	1.817	0.848	0.000
H6	2.155	0.304	-0.885
H7	2.155	0.304	0.885
S8	0.000	0.889	0.000
C9	-0.336	-0.896	0.000
H10	0.125	-1.342	-0.885
H11	0.125	-1.342	0.885
C12	-1.834	-1.158	0.000
H13	-2.282	-0.681	0.876
H14	-2.282	-0.681	-0.876
C15	-2.155	-2.646	0.000
H16	-1.742	-3.140	-0.882
H17	-1.742	-3.140	0.882
H18	-3.233	-2.815	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		1.0915	1.0909	1.0909	1.5178	2.1588	2.1588	2.7395	4.1592	4.3370	4.3370	5.4197	5.5743	5.5743	6.6758	6.8460	6.8460	7.5615
H2	1.0915		1.7657	1.7657	2.1551	2.4980	2.4980	3.7166	4.9261	4.9750	4.9750	6.2928	6.5035	6.5035	7.4451	7.5372	7.5372	8.3896
H3	1.0909	1.7657		1.7660	2.1655	3.0706	2.5109	2.9425	4.4945	4.9058	4.5760	5.6200	5.5604	5.8320	6.9431	7.2720	7.0545	7.7653
H4	1.0909	1.7657	1.7660		2.1655	2.5109	3.0706	2.9425	4.4945	4.5760	4.9058	5.6200	5.8320	5.5604	6.9431	7.0545	7.2720	7.7653
C5	1.5178	2.1551	2.1655	2.1655		1.0922	1.0922	1.8175	2.7713	2.9056	2.9056	4.1660	4.4617	4.4617	5.2903	5.4176	5.4176	6.2390
H6	2.1588	2.4980	3.0706	2.5109	1.0922		1.7691	2.4019	2.9035	2.6133	3.1563	4.3399	4.8741	4.5451	5.2975	5.2008	5.4927	6.2885
H7	2.1588	2.4980	2.5109	3.0706	1.0922	1.7691		2.4019	2.9035	3.1563	2.6133	4.3399	4.5451	4.8741	5.2975	5.4927	5.2008	6.2885
S8	2.7395	3.7166	2.9425	2.9425	1.8175	2.4019	2.4019		1.8165	2.4031	2.4031	2.7482	2.9049	2.9049	4.1398	4.4770	4.4770	4.9166
C9	4.1592	4.9261	4.4945	4.4945	2.7713	2.9035	2.9035	1.8165		1.0932	1.0932	1.5207	2.1446	2.1446	2.5238	2.7908	2.7908	3.4748
H10	4.3370	4.9750	4.9058	4.5760	2.9056	2.6133	3.1563	2.4031	1.0932		1.7706	2.1580	3.0550	2.4962	2.7721	2.5922	3.1374	3.7726
H11	4.3370	4.9750	4.5760	4.9058	2.9056	3.1563	2.6133	2.4031	1.0932	1.7706		2.1580	2.4962	3.0550	2.7721	3.1374	2.5922	3.7726
C12	5.4197	6.2928	5.6200	5.6200	4.1660	4.3399	4.3399	2.7482	1.5207	2.1580	2.1580		1.0933	1.0933	1.5222	2.1716	2.1716	2.1689
H13	5.5743	6.5035	5.5604	5.8320	4.4617	4.8741	4.5451	2.9049	2.1446	3.0550	2.4962	1.0933		1.7520	2.1550	3.0709	2.5178	2.4955
H14	5.5743	6.5035	5.8320	5.5604	4.4617	4.5451	4.8741	2.9049	2.1446	2.4962	3.0550	1.0933	1.7520		2.1550	2.5178	3.0709	2.4955
C15	6.6758	7.4451	6.9431	6.9431	5.2903	5.2975	5.2975	4.1398	2.5238	2.7721	2.7721	1.5222	2.1550	2.1550		1.0924	1.0924	1.0911
H16	6.8460	7.5372	7.2720	7.0545	5.4176	5.2008	5.4927	4.4770	2.7908	2.5922	3.1374	2.1716	3.0709	2.5178	1.0924		1.7642	1.7628
H17	6.8460	7.5372	7.0545	7.2720	5.4176	5.4927	5.2008	4.4770	2.7908	3.1374	2.5922	2.1716	2.5178	3.0709	1.0924	1.7642		1.7628
H18	7.5615	8.3896	7.7653	7.7653	6.2390	6.2885	6.2885	4.9166	3.4748	3.7726	3.7726	2.1689	2.4955	2.4955	1.0911	1.7628	1.7628

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	110.546	C1	C5	H7	110.546
C1	C5	S8	110.121	H2	C1	H3	108.012
H2	C1	H4	108.012	H2	C1	C5	110.297
H3	C1	H4	108.071	H3	C1	C5	111.163
H4	C1	C5	111.163	C5	S8	C9	99.389
H6	C5	H7	108.168	H6	C5	S8	108.700
H7	C5	S8	108.700	S8	C9	H10	108.804
S8	C9	H11	108.804	S8	C9	C12	110.569
C9	C12	H13	109.170	C9	C12	H14	109.170
C9	C12	C15	112.077	H10	C9	H11	108.157
H10	C9	C12	110.224	H11	C9	C12	110.224
C12	C15	H16	111.255	C12	C15	H17	111.255
C12	C15	H18	111.111	H13	C12	H14	106.503
H13	C12	C15	109.880	H14	C12	C15	109.880
H16	C15	H17	107.702	H16	C15	H18	107.671
H17	C15	H18	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.358
2	H	0.129
3	H	0.141
4	H	0.141
5	C	-0.417
6	H	0.159
7	H	0.159
8	S	0.099
9	C	-0.403
10	H	0.158
11	H	0.158
12	C	-0.290
13	H	0.147
14	H	0.147
15	C	-0.337
16	H	0.122
17	H	0.122
18	H	0.128

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

	x	y	z	Total
	0.956	-1.319	0.000	1.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.906	2.631	0.000
y	2.631	-47.701	0.000
z	0.000	0.000	-48.262

Traceless
	x	y	z
x	4.076	2.631	0.000
y	2.631	-1.617	0.000
z	0.000	0.000	-2.458

Polar
3z²-r²	-4.917
x²-y²	3.795
xy	2.631
xz	0.000
yz	0.000

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

	x	y	z
x	13.026	2.414	0.000
y	2.414	12.770	0.000
z	0.000	0.000	8.907

<r²> (average value of r²) Å²

<r²>	351.473
(<r²>)^1/2	18.748

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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