CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-595.867923
Energy at 298.15K	-595.880397
Nuclear repulsion energy	314.728727

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3021	22.29
2	A	3152	3010	20.30
3	A	3136	2995	57.60
4	A	3080	2941	2.71
5	A	3078	2939	25.30
6	A	3070	2932	26.03
7	A	3061	2923	27.05
8	A	1512	1444	2.79
9	A	1510	1442	9.59
10	A	1501	1433	9.39
11	A	1492	1425	2.58
12	A	1418	1354	5.34
13	A	1414	1351	1.47
14	A	1295	1237	20.39
15	A	1288	1230	16.79
16	A	1186	1132	6.58
17	A	1100	1050	23.06
18	A	1054	1007	2.78
19	A	1001	955	3.55
20	A	912	871	0.84
21	A	710	678	0.45
22	A	625	596	2.04
23	A	460	440	1.77
24	A	360	344	0.09
25	A	282	269	0.95
26	A	234	224	0.38
27	A	124	119	0.09
28	A	3163	3020	1.15
29	A	3162	3019	37.35
30	A	3133	2991	1.63
31	A	3129	2987	4.64
32	A	3058	2920	17.22
33	A	1500	1432	7.06
34	A	1491	1423	1.60
35	A	1488	1420	1.38
36	A	1401	1338	8.15
37	A	1333	1273	0.53
38	A	1259	1202	0.12
39	A	1142	1090	1.14
40	A	1043	996	0.10
41	A	956	913	0.00
42	A	926	884	1.57
43	A	792	756	4.35
44	A	316	302	1.84
45	A	246	235	0.04
46	A	201	192	0.11
47	A	53	51	1.56
48	A	13	12	0.46

Unscaled Zero Point Vibrational Energy (zpe) 35511.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33906.1 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 B1B95/6-31G**

A	B	C
0.15752	0.05209	0.05078

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.656	0.929	0.000
C2	1.461	-0.011	0.000
C3	-1.384	-1.144	1.264
C4	-1.384	-1.144	-1.264
S5	-0.066	0.980	0.000
C6	-1.384	-0.294	0.000
H7	3.587	0.358	0.000
H8	-2.284	0.330	0.000
H9	-1.406	-0.522	2.160
H10	-1.406	-0.522	-2.160
H11	2.652	1.571	0.884
H12	2.652	1.571	-0.884
H13	1.485	-0.651	-0.885
H14	1.485	-0.651	0.885
H15	-2.258	-1.802	1.277
H16	-2.258	-1.802	-1.277
H17	-0.498	-1.783	1.312
H18	-0.498	-1.783	-1.312

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5208	4.7131	4.7131	2.7220	4.2209	1.0926	4.9757	4.8236	4.8236	1.0921	1.0921	2.1568	2.1568	5.7651	5.7651	4.3611	4.3611
C2	1.5208		3.3122	3.3122	1.8195	2.8584	2.1584	3.7597	3.6252	3.6252	2.1687	2.1687	1.0928	1.0928	4.3204	4.3204	2.9485	2.9485
C3	4.7131	3.3122		2.5280	2.8008	1.5229	5.3444	2.1401	1.0910	3.4801	4.8786	5.3168	3.6185	2.9356	1.0944	2.7666	1.0934	2.7983
C4	4.7131	3.3122	2.5280		2.8008	1.5229	5.3444	2.1401	3.4801	1.0910	5.3168	4.8786	2.9356	3.6185	2.7666	1.0944	2.7983	1.0934
S5	2.7220	1.8195	2.8008	2.8008		1.8332	3.7053	2.3112	2.9522	2.9522	2.9180	2.9180	2.4185	2.4185	3.7649	3.7649	3.0883	3.0883
C6	4.2209	2.8584	1.5229	1.5229	1.8332		5.0135	1.0953	2.1720	2.1720	4.5328	4.5328	3.0237	3.0237	2.1605	2.1605	2.1730	2.1730
H7	1.0926	2.1584	5.3444	5.3444	3.7053	5.0135		5.8709	5.5107	5.5107	1.7686	1.7686	2.4939	2.4939	6.3610	6.3610	4.7945	4.7945
H8	4.9757	3.7597	2.1401	2.1401	2.3112	1.0953	5.8709		2.4823	2.4823	5.1652	5.1652	3.9940	3.9940	2.4853	2.4853	3.0618	3.0618
H9	4.8236	3.6252	1.0910	3.4801	2.9522	2.1720	5.5107	2.4823		4.3199	4.7405	5.4869	4.2011	3.1623	1.7735	3.7654	1.7700	3.8040
H10	4.8236	3.6252	3.4801	1.0910	2.9522	2.1720	5.5107	2.4823	4.3199		5.4869	4.7405	3.1623	4.2011	3.7654	1.7735	3.8040	1.7700
H11	1.0921	2.1687	4.8786	5.3168	2.9180	4.5328	1.7686	5.1652	4.7405	5.4869		1.7671	3.0706	2.5099	5.9698	6.3366	4.6204	5.0977
H12	1.0921	2.1687	5.3168	4.8786	2.9180	4.5328	1.7686	5.1652	5.4869	4.7405	1.7671		2.5099	3.0706	6.3366	5.9698	5.0977	4.6204
H13	2.1568	1.0928	3.6185	2.9356	2.4185	3.0237	2.4939	3.9940	4.2011	3.1623	3.0706	2.5099		1.7706	4.4736	3.9358	3.1687	2.3224
H14	2.1568	1.0928	2.9356	3.6185	2.4185	3.0237	2.4939	3.9940	3.1623	4.2011	2.5099	3.0706	1.7706		3.9358	4.4736	2.3224	3.1687
H15	5.7651	4.3204	1.0944	2.7666	3.7649	2.1605	6.3610	2.4853	1.7735	3.7654	5.9698	6.3366	4.4736	3.9358		2.5539	1.7610	3.1311
H16	5.7651	4.3204	2.7666	1.0944	3.7649	2.1605	6.3610	2.4853	3.7654	1.7735	6.3366	5.9698	3.9358	4.4736	2.5539		3.1311	1.7610
H17	4.3611	2.9485	1.0934	2.7983	3.0883	2.1730	4.7945	3.0618	1.7700	3.8040	4.6204	5.0977	3.1687	2.3224	1.7610	3.1311		2.6245
H18	4.3611	2.9485	2.7983	1.0934	3.0883	2.1730	4.7945	3.0618	3.8040	1.7700	5.0977	4.6204	2.3224	3.1687	3.1311	1.7610	2.6245

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	108.820	C1	C2	H13	110.143
C1	C2	H14	110.143	C2	C1	H7	110.278
C2	C1	H11	111.127	C2	C1	H12	111.127
C2	S5	C6	102.985	C3	C6	C4	112.194
C3	C6	S5	112.807	C3	C6	H8	108.543
C4	C6	S5	112.807	C4	C6	H8	108.543
S5	C2	H13	109.756	S5	C2	H14	109.756
S5	C6	H8	101.218	C6	C3	H9	111.317
C6	C3	H15	110.196	C6	C3	H17	111.251
C6	C4	H10	111.317	C6	C4	H16	110.196
C6	C4	H18	111.251	H7	C1	H11	108.097
H7	C1	H12	108.097	H9	C3	H15	108.483
H9	C3	H17	108.251	H10	C4	H16	108.483
H10	C4	H18	108.251	H11	C1	H12	107.998
H13	C2	H14	108.214	H15	C3	H17	107.205
H16	C4	H18	107.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	C	-0.374
3	C	-0.345
4	C	-0.345
5	S	0.087
6	C	-0.275
7	H	0.127
8	H	0.157
9	H	0.139
10	H	0.139
11	H	0.141
12	H	0.141
13	H	0.148
14	H	0.148
15	H	0.123
16	H	0.123
17	H	0.121
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
	0.140	-1.694	0.000	1.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.329	0.633	0.000
y	0.633	-48.665	0.000
z	0.000	0.000	-47.510

Traceless
	x	y	z
x	5.758	0.633	0.000
y	0.633	-3.745	0.000
z	0.000	0.000	-2.013

Polar
3z²-r²	-4.026
x²-y²	6.335
xy	0.633
xz	0.000
yz	0.000

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

	x	y	z
x	12.506	1.259	0.000
y	1.259	10.149	0.000
z	0.000	0.000	9.247

<r²> (average value of r²) Å²

<r²>	264.204
(<r²>)^1/2	16.254

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

using model chemistry: B1B95/6-31G**

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 (Propane, 2-(ethylthio)-)

using model chemistry: B1B95/6-31G**

States and conformations

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