CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-592.886979
Energy at 298.15K	-592.899834
Nuclear repulsion energy	310.757772

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3025	20.35
2	A	3152	3009	16.41
3	A	3144	3001	37.49
4	A	3116	2975	4.10
5	A	3114	2973	7.70
6	A	3078	2939	19.23
7	A	3071	2932	24.88
8	A	1573	1502	7.90
9	A	1571	1500	20.69
10	A	1569	1498	7.77
11	A	1537	1467	5.31
12	A	1473	1406	12.02
13	A	1467	1401	8.98
14	A	1321	1261	21.42
15	A	1318	1259	17.18
16	A	1223	1168	12.90
17	A	1128	1077	33.70
18	A	1085	1036	1.20
19	A	1009	963	7.63
20	A	912	871	2.61
21	A	664	634	2.44
22	A	605	578	3.22
23	A	460	439	3.03
24	A	375	358	0.38
25	A	294	280	1.45
26	A	270	258	0.16
27	A	162	154	0.34
28	A	3186	3041	19.04
29	A	3165	3021	12.67
30	A	3155	3012	0.93
31	A	3135	2992	0.42
32	A	3067	2928	12.01
33	A	1563	1492	7.71
34	A	1557	1487	6.85
35	A	1550	1480	0.20
36	A	1456	1390	20.52
37	A	1378	1315	0.61
38	A	1314	1254	0.64
39	A	1158	1106	3.41
40	A	1067	1018	0.34
41	A	994	949	0.81
42	A	978	934	2.31
43	A	817	780	7.78
44	A	321	307	1.69
45	A	255	243	0.00
46	A	247	236	0.04
47	A	78	75	2.28
48	A	39	37	0.31

Unscaled Zero Point Vibrational Energy (zpe) 36168.9 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 34526.9 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 mPW1PW91/3-21G

A	B	C
0.15205	0.05075	0.04995

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.750	0.713	0.000
C2	1.486	-0.149	0.000
C3	-1.468	-1.048	1.270
C4	-1.468	-1.048	-1.270
S5	0.000	1.018	0.000
C6	-1.455	-0.200	0.000
H7	3.639	0.073	0.000
H8	-2.313	0.480	0.000
H9	-1.457	-0.415	2.160
H10	-1.457	-0.415	-2.160
H11	2.781	1.351	0.888
H12	2.781	1.351	-0.888
H13	1.441	-0.774	-0.893
H14	1.441	-0.774	0.893
H15	-2.368	-1.674	1.292
H16	-2.368	-1.674	-1.292
H17	-0.597	-1.711	1.301
H18	-0.597	-1.711	-1.301

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5293	4.7435	4.7435	2.7669	4.3031	1.0952	5.0679	4.8615	4.8615	1.0937	1.0937	2.1730	2.1730	5.7930	5.7930	4.3325	4.3325
C2	1.5293		3.3387	3.3387	1.8895	2.9419	2.1637	3.8506	3.6606	3.6606	2.1706	2.1706	1.0916	1.0916	4.3418	4.3418	2.9110	2.9110
C3	4.7435	3.3387		2.5397	2.8347	1.5270	5.3799	2.1593	1.0930	3.4883	4.8937	5.3345	3.6355	2.9460	1.0969	2.7862	1.0947	2.7937
C4	4.7435	3.3387	2.5397		2.8347	1.5270	5.3799	2.1593	3.4883	1.0930	5.3345	4.8937	2.9460	3.6355	2.7862	1.0969	2.7937	1.0947
S5	2.7669	1.8895	2.8347	2.8347		1.8978	3.7595	2.3743	2.9736	2.9736	2.9378	2.9378	2.4674	2.4674	3.8110	3.8110	3.0818	3.0818
C6	4.3031	2.9419	1.5270	1.5270	1.8978		5.1011	1.0946	2.1711	2.1711	4.5973	4.5973	3.0850	3.0850	2.1619	2.1619	2.1705	2.1705
H7	1.0952	2.1637	5.3799	5.3799	3.7595	5.1011		5.9652	5.5559	5.5559	1.7771	1.7771	2.5187	2.5187	6.3875	6.3875	4.7766	4.7766
H8	5.0679	3.8506	2.1593	2.1593	2.3743	1.0946	5.9652		2.4902	2.4902	5.2427	5.2427	4.0576	4.0576	2.5125	2.5125	3.0720	3.0720
H9	4.8615	3.6606	1.0930	3.4883	2.9736	2.1711	5.5559	2.4902		4.3210	4.7635	5.5103	4.2254	3.1833	1.7810	3.7859	1.7776	3.7946
H10	4.8615	3.6606	3.4883	1.0930	2.9736	2.1711	5.5559	2.4902	4.3210		5.5103	4.7635	3.1833	4.2254	3.7859	1.7810	3.7946	1.7776
H11	1.0937	2.1706	4.8937	5.3345	2.9378	4.5973	1.7771	5.2427	4.7635	5.5103		1.7755	3.0793	2.5119	5.9851	6.3567	4.5778	5.0571
H12	1.0937	2.1706	5.3345	4.8937	2.9378	4.5973	1.7771	5.2427	5.5103	4.7635	1.7755		2.5119	3.0793	6.3567	5.9851	5.0571	4.5778
H13	2.1730	1.0916	3.6355	2.9460	2.4674	3.0850	2.5187	4.0576	4.2254	3.1833	3.0793	2.5119		1.7868	4.4827	3.9344	3.1380	2.2802
H14	2.1730	1.0916	2.9460	3.6355	2.4674	3.0850	2.5187	4.0576	3.1833	4.2254	2.5119	3.0793	1.7868		3.9344	4.4827	2.2802	3.1380
H15	5.7930	4.3418	1.0969	2.7862	3.8110	2.1619	6.3875	2.5125	1.7810	3.7859	5.9851	6.3567	4.4827	3.9344		2.5830	1.7713	3.1395
H16	5.7930	4.3418	2.7862	1.0969	3.8110	2.1619	6.3875	2.5125	3.7859	1.7810	6.3567	5.9851	3.9344	4.4827	2.5830		3.1395	1.7713
H17	4.3325	2.9110	1.0947	2.7937	3.0818	2.1705	4.7766	3.0720	1.7776	3.7946	4.5778	5.0571	3.1380	2.2802	1.7713	3.1395		2.6011
H18	4.3325	2.9110	2.7937	1.0947	3.0818	2.1705	4.7766	3.0720	3.7946	1.7776	5.0571	4.5778	2.2802	3.1380	3.1395	1.7713	2.6011

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	107.591	C1	C2	H13	110.905
C1	C2	H14	110.905	C2	C1	H7	109.959
C2	C1	H11	110.594	C2	C1	H12	110.594
C2	S5	C6	101.934	C3	C6	C4	112.529
C3	C6	S5	111.267	C3	C6	H8	109.804
C4	C6	S5	111.267	C4	C6	H8	109.804
S5	C2	H13	108.754	S5	C2	H14	108.754
S5	C6	H8	101.628	C6	C3	H9	110.837
C6	C3	H15	109.880	C6	C3	H17	110.686
C6	C4	H10	110.837	C6	C4	H16	109.880
C6	C4	H18	110.686	H7	C1	H11	108.557
H7	C1	H12	108.557	H9	C3	H15	108.838
H9	C3	H17	108.682	H10	C4	H16	108.838
H10	C4	H18	108.682	H11	C1	H12	108.521
H13	C2	H14	109.855	H15	C3	H17	107.844
H16	C4	H18	107.844

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.633
2	C	-0.689
3	C	-0.601
4	C	-0.601
5	S	0.261
6	C	-0.538
7	H	0.224
8	H	0.266
9	H	0.234
10	H	0.234
11	H	0.235
12	H	0.235
13	H	0.250
14	H	0.250
15	H	0.220
16	H	0.220
17	H	0.217
18	H	0.217

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

	x	y	z	Total
	0.024	-2.025	0.000	2.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.338	0.362	0.000
y	0.362	-49.587	0.000
z	0.000	0.000	-47.825

Traceless
	x	y	z
x	6.368	0.362	0.000
y	0.362	-4.505	0.000
z	0.000	0.000	-1.862

Polar
3z²-r²	-3.725
x²-y²	7.249
xy	0.362
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>	269.306
(<r²>)^1/2	16.411

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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