CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-595.921760
Energy at 298.15K	-595.934199
HF Energy	-595.921760
Nuclear repulsion energy	297.699258

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3009	30.05
2	A'	3050	3006	42.85
3	A'	2985	2942	26.61
4	A'	2985	2942	54.27
5	A'	2982	2939	38.01
6	A'	2976	2933	34.51
7	A'	2971	2928	13.08
8	A'	1484	1462	4.94
9	A'	1480	1458	2.29
10	A'	1470	1449	0.52
11	A'	1464	1443	0.51
12	A'	1456	1435	6.98
13	A'	1388	1368	1.34
14	A'	1386	1366	4.20
15	A'	1348	1329	0.45
16	A'	1282	1263	17.37
17	A'	1233	1216	40.77
18	A'	1099	1083	2.74
19	A'	1046	1031	4.13
20	A'	1023	1008	0.20
21	A'	972	958	4.87
22	A'	890	877	2.69
23	A'	735	725	2.77
24	A'	657	648	1.75
25	A'	378	372	0.36
26	A'	293	289	0.58
27	A'	269	265	0.93
28	A'	101	100	0.25
29	A"	3064	3020	34.44
30	A"	3048	3004	76.19
31	A"	3027	2984	0.79
32	A"	3022	2979	19.59
33	A"	3006	2962	1.73
34	A"	1476	1454	7.73
35	A"	1467	1445	9.17
36	A"	1302	1284	0.41
37	A"	1244	1226	0.02
38	A"	1220	1202	0.03
39	A"	1049	1033	1.05
40	A"	1019	1004	0.07
41	A"	858	846	0.03
42	A"	781	770	4.32
43	A"	742	731	2.49
44	A"	240	236	0.10
45	A"	235	231	0.04
46	A"	105	103	0.90
47	A"	44	43	0.45
48	A"	28	28	0.16

Unscaled Zero Point Vibrational Energy (zpe) 34715.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34215.4 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 B97D3/TZVP

A	B	C
0.37553	0.03367	0.03182

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.422	2.252	0.000
H2	3.517	2.210	0.000
H3	2.102	2.810	0.887
H4	2.102	2.810	-0.887
C5	1.843	0.840	0.000
H6	2.170	0.286	-0.888
H7	2.170	0.286	0.888
S8	0.000	0.907	0.000
C9	-0.355	-0.902	0.000
H10	0.108	-1.348	-0.889
H11	0.108	-1.348	0.889
C12	-1.862	-1.157	0.000
H13	-2.309	-0.678	0.880
H14	-2.309	-0.678	-0.880
C15	-2.188	-2.654	0.000
H16	-1.773	-3.150	-0.886
H17	-1.773	-3.150	0.886
H18	-3.272	-2.820	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		1.0964	1.0955	1.0955	1.5260	2.1713	2.1713	2.7702	4.2013	4.3705	4.3705	5.4744	5.6341	5.6341	6.7322	6.8969	6.8969	7.6249
H2	1.0964		1.7744	1.7744	2.1639	2.5110	2.5110	3.7512	4.9674	5.0073	5.0073	6.3461	6.5627	6.5627	7.4979	7.5837	7.5837	8.4496
H3	1.0955	1.7744		1.7740	2.1759	3.0858	2.5241	2.9712	4.5383	4.9414	4.6114	5.6777	5.6240	5.8951	7.0037	7.3271	7.1094	7.8334
H4	1.0955	1.7744	1.7740		2.1759	2.5241	3.0858	2.9712	4.5383	4.6114	4.9414	5.6777	5.8951	5.6240	7.0037	7.1094	7.3271	7.8334
C5	1.5260	2.1639	2.1759	2.1759		1.0964	1.0964	1.8439	2.8037	2.9300	2.9300	4.2084	4.5077	4.5077	5.3346	5.4574	5.4574	6.2891
H6	2.1713	2.5110	3.0858	2.5241	1.0964		1.7763	2.4253	2.9281	2.6310	3.1747	4.3734	4.9114	4.5820	5.3321	5.2308	5.5236	6.3286
H7	2.1713	2.5110	2.5241	3.0858	1.0964	1.7763		2.4253	2.9281	3.1747	2.6310	4.3734	4.5820	4.9114	5.3321	5.5236	5.2308	6.3286
S8	2.7702	3.7512	2.9712	2.9712	1.8439	2.4253	2.4253		1.8425	2.4261	2.4261	2.7794	2.9360	2.9360	4.1796	4.5154	4.5154	4.9592
C9	4.2013	4.9674	4.5383	4.5383	2.8037	2.9281	2.9281	1.8425		1.0972	1.0972	1.5284	2.1552	2.1552	2.5367	2.8028	2.8028	3.4914
H10	4.3705	5.0073	4.9414	4.6114	2.9300	2.6310	3.1747	2.4261	1.0972		1.7770	2.1696	3.0697	2.5090	2.7875	2.6055	3.1524	3.7922
H11	4.3705	5.0073	4.6114	4.9414	2.9300	3.1747	2.6310	2.4261	1.0972	1.7770		2.1696	2.5090	3.0697	2.7875	3.1524	2.6055	3.7922
C12	5.4744	6.3461	5.6777	5.6777	4.2084	4.3734	4.3734	2.7794	1.5284	2.1696	2.1696		1.0976	1.0976	1.5323	2.1830	2.1830	2.1803
H13	5.6341	6.5627	5.6240	5.8951	4.5077	4.9114	4.5820	2.9360	2.1552	3.0697	2.5090	1.0976		1.7605	2.1666	3.0851	2.5295	2.5077
H14	5.6341	6.5627	5.8951	5.6240	4.5077	4.5820	4.9114	2.9360	2.1552	2.5090	3.0697	1.0976	1.7605		2.1666	2.5295	3.0851	2.5077
C15	6.7322	7.4979	7.0037	7.0037	5.3346	5.3321	5.3321	4.1796	2.5367	2.7875	2.7875	1.5323	2.1666	2.1666		1.0970	1.0970	1.0959
H16	6.8969	7.5837	7.3271	7.1094	5.4574	5.2308	5.5236	4.5154	2.8028	2.6055	3.1524	2.1830	3.0851	2.5295	1.0970		1.7722	1.7716
H17	6.8969	7.5837	7.1094	7.3271	5.4574	5.5236	5.2308	4.5154	2.8028	3.1524	2.6055	2.1830	2.5295	3.0851	1.0970	1.7722		1.7716
H18	7.6249	8.4496	7.8334	7.8334	6.2891	6.3286	6.3286	4.9592	3.4914	3.7922	3.7922	2.1803	2.5077	2.5077	1.0959	1.7716	1.7716

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	110.713	C1	C5	H7	110.713
C1	C5	S8	110.224	H2	C1	H3	108.098
H2	C1	H4	108.098	H2	C1	C5	110.126
H3	C1	H4	108.135	H3	C1	C5	111.136
H4	C1	C5	111.136	C5	S8	C9	99.025
H6	C5	H7	108.205	H6	C5	S8	108.455
H7	C5	S8	108.455	S8	C9	H10	108.569
S8	C9	H11	108.569	S8	C9	C12	110.737
C9	C12	H13	109.216	C9	C12	H14	109.216
C9	C12	C15	111.947	H10	C9	H11	108.156
H10	C9	C12	110.369	H11	C9	C12	110.369
C12	C15	H16	111.170	C12	C15	H17	111.170
C12	C15	H18	111.022	H13	C12	H14	106.643
H13	C12	C15	109.836	H14	C12	C15	109.836
H16	C15	H17	107.751	H16	C15	H18	107.783
H17	C15	H18	107.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.331
2	H	0.114
3	H	0.119
4	H	0.119
5	C	-0.247
6	H	0.126
7	H	0.126
8	S	-0.038
9	C	-0.271
10	H	0.121
11	H	0.121
12	C	-0.173
13	H	0.111
14	H	0.111
15	C	-0.336
16	H	0.104
17	H	0.104
18	H	0.121

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

	x	y	z	Total
	0.906	-1.271	0.000	1.561
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.214	2.301	0.000
y	2.301	-48.039	0.000
z	0.000	0.000	-48.212

Traceless
	x	y	z
x	3.912	2.301	0.000
y	2.301	-1.826	0.000
z	0.000	0.000	-2.086

Polar
3z²-r²	-4.172
x²-y²	3.825
xy	2.301
xz	0.000
yz	0.000

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

	x	y	z
x	13.956	2.662	0.000
y	2.662	13.552	0.000
z	0.000	0.000	9.790

<r²> (average value of r²) Å²

<r²>	357.436
(<r²>)^1/2	18.906

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

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