CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-595.939259
Energy at 298.15K	-595.951826
HF Energy	-595.939259
Nuclear repulsion energy	313.063233

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3025	33.20
2	A'	3051	3008	28.92
3	A'	3042	2999	65.69
4	A'	2992	2950	28.38
5	A'	2987	2946	10.01
6	A'	2984	2942	33.67
7	A'	2979	2937	40.21
8	A'	1482	1461	2.93
9	A'	1476	1455	4.51
10	A'	1474	1453	10.93
11	A'	1459	1439	1.81
12	A'	1390	1371	2.61
13	A'	1383	1363	1.62
14	A'	1265	1247	30.06
15	A'	1263	1246	7.03
16	A'	1159	1143	9.04
17	A'	1076	1061	18.81
18	A'	1029	1014	0.30
19	A'	971	957	4.30
20	A'	869	856	1.74
21	A'	662	653	0.80
22	A'	590	581	2.04
23	A'	460	453	1.50
24	A'	364	359	0.10
25	A'	284	280	0.79
26	A'	249	246	0.08
27	A'	161	158	0.34
28	A"	3066	3023	9.04
29	A"	3062	3019	47.20
30	A"	3036	2994	2.93
31	A"	3031	2988	2.72
32	A"	2974	2932	22.63
33	A"	1468	1447	0.05
34	A"	1463	1443	8.53
35	A"	1455	1435	1.02
36	A"	1370	1351	6.92
37	A"	1308	1290	1.31
38	A"	1245	1228	0.08
39	A"	1101	1085	1.64
40	A"	1023	1008	0.10
41	A"	936	923	0.79
42	A"	917	904	0.42
43	A"	782	771	2.92
44	A"	318	314	1.44
45	A"	236	233	0.10
46	A"	227	224	0.01
47	A"	62	61	1.06
48	A"	22	22	0.78

Unscaled Zero Point Vibrational Energy (zpe) 34633.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34148.5 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/cc-pVTZ

A	B	C
0.15589	0.05143	0.05018

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.676	0.926	0.000
C2	1.472	-0.013	0.000
C3	-1.395	-1.148	1.270
C4	-1.395	-1.148	-1.270
S5	-0.065	0.987	0.000
C6	-1.395	-0.296	0.000
H7	3.606	0.349	0.000
H8	-2.292	0.334	0.000
H9	-1.408	-0.523	2.166
H10	-1.408	-0.523	-2.166
H11	2.673	1.569	0.886
H12	2.673	1.569	-0.886
H13	1.488	-0.653	-0.887
H14	1.488	-0.653	0.887
H15	-2.276	-1.802	1.286
H16	-2.276	-1.802	-1.286
H17	-0.510	-1.792	1.313
H18	-0.510	-1.792	-1.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5271	4.7422	4.7422	2.7414	4.2504	1.0952	5.0032	4.8445	4.8445	1.0944	1.0944	2.1666	2.1666	5.7978	5.7978	4.3894	4.3894
C2	1.5271		3.3348	3.3348	1.8339	2.8810	2.1646	3.7802	3.6394	3.6394	2.1749	2.1749	1.0939	1.0939	4.3472	4.3472	2.9697	2.9697
C3	4.7422	3.3348		2.5398	2.8183	1.5293	5.3726	2.1485	1.0928	3.4922	4.9070	5.3458	3.6339	2.9495	1.0968	2.7809	1.0947	2.8048
C4	4.7422	3.3348	2.5398		2.8183	1.5293	5.3726	2.1485	3.4922	1.0928	5.3458	4.9070	2.9495	3.6339	2.7809	1.0968	2.8048	1.0947
S5	2.7414	1.8339	2.8183	2.8183		1.8484	3.7262	2.3210	2.9623	2.9623	2.9354	2.9354	2.4263	2.4263	3.7841	3.7841	3.1060	3.1060
C6	4.2504	2.8810	1.5293	1.5293	1.8484		5.0426	1.0966	2.1777	2.1777	4.5618	4.5618	3.0367	3.0367	2.1668	2.1668	2.1779	2.1779
H7	1.0952	2.1646	5.3726	5.3726	3.7262	5.0426		5.8984	5.5311	5.5311	1.7737	1.7737	2.5060	2.5060	6.3934	6.3934	4.8223	4.8223
H8	5.0032	3.7802	2.1485	2.1485	2.3210	1.0966	5.8984		2.4914	2.4914	5.1921	5.1921	4.0057	4.0057	2.4930	2.4930	3.0691	3.0691
H9	4.8445	3.6394	1.0928	3.4922	2.9623	2.1777	5.5311	2.4914		4.3316	4.7610	5.5081	4.2096	3.1678	1.7787	3.7816	1.7733	3.8102
H10	4.8445	3.6394	3.4922	1.0928	2.9623	2.1777	5.5311	2.4914	4.3316		5.5081	4.7610	3.1678	4.2096	3.7816	1.7787	3.8102	1.7733
H11	1.0944	2.1749	4.9070	5.3458	2.9354	4.5618	1.7737	5.1921	4.7610	5.5081		1.7711	3.0800	2.5187	6.0009	6.3691	4.6492	5.1249
H12	1.0944	2.1749	5.3458	4.9070	2.9354	4.5618	1.7737	5.1921	5.5081	4.7610	1.7711		2.5187	3.0800	6.3691	6.0009	5.1249	4.6492
H13	2.1666	1.0939	3.6339	2.9495	2.4263	3.0367	2.5060	4.0057	4.2096	3.1678	3.0800	2.5187		1.7743	4.4946	3.9547	3.1826	2.3389
H14	2.1666	1.0939	2.9495	3.6339	2.4263	3.0367	2.5060	4.0057	3.1678	4.2096	2.5187	3.0800	1.7743		3.9547	4.4946	2.3389	3.1826
H15	5.7978	4.3472	1.0968	2.7809	3.7841	2.1668	6.3934	2.4930	1.7787	3.7816	6.0009	6.3691	4.4946	3.9547		2.5711	1.7656	3.1413
H16	5.7978	4.3472	2.7809	1.0968	3.7841	2.1668	6.3934	2.4930	3.7816	1.7787	6.3691	6.0009	3.9547	4.4946	2.5711		3.1413	1.7656
H17	4.3894	2.9697	1.0947	2.8048	3.1060	2.1779	4.8223	3.0691	1.7733	3.8102	4.6492	5.1249	3.1826	2.3389	1.7656	3.1413		2.6255
H18	4.3894	2.9697	2.8048	1.0947	3.1060	2.1779	4.8223	3.0691	3.8102	1.7733	5.1249	4.6492	2.3389	3.1826	3.1413	1.7656	2.6255

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	109.190	C1	C2	H13	110.140
C1	C2	H14	110.140	C2	C1	H7	110.276
C2	C1	H11	111.055	C2	C1	H12	111.055
C2	S5	C6	103.840	C3	C6	C4	112.364
C3	C6	S5	113.147	C3	C6	H8	108.137
C4	C6	S5	113.147	C4	C6	H8	108.137
S5	C2	H13	109.551	S5	C2	H14	109.551
S5	C6	H8	101.057	C6	C3	H9	111.255
C6	C3	H15	110.186	C6	C3	H17	111.188
C6	C4	H10	111.255	C6	C4	H16	110.186
C6	C4	H18	111.188	H7	C1	H11	108.153
H7	C1	H12	108.153	H9	C3	H15	108.535
H9	C3	H17	108.273	H10	C4	H16	108.535
H10	C4	H18	108.273	H11	C1	H12	108.040
H13	C2	H14	108.253	H15	C3	H17	107.273
H16	C4	H18	107.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.261
2	C	-0.130
3	C	-0.249
4	C	-0.249
5	S	-0.117
6	C	-0.029
7	H	0.085
8	H	0.082
9	H	0.094
10	H	0.094
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090
15	H	0.080
16	H	0.080
17	H	0.081
18	H	0.081

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

	x	y	z	Total
	0.110	-1.583	0.000	1.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.419	0.421	0.000
y	0.421	-49.490	0.000
z	0.000	0.000	-48.398

Traceless
	x	y	z
x	5.525	0.421	0.000
y	0.421	-3.582	0.000
z	0.000	0.000	-1.944

Polar
3z²-r²	-3.888
x²-y²	6.071
xy	0.421
xz	0.000
yz	0.000

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

	x	y	z
x	14.557	1.542	0.000
y	1.542	11.921	0.000
z	0.000	0.000	10.939

<r²> (average value of r²) Å²

<r²>	267.489
(<r²>)^1/2	16.355

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: B97D3/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 (Propane, 2-(ethylthio)-)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)