CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-592.889169
Energy at 298.15K	-592.902589
HF Energy	-592.889169
Nuclear repulsion energy	314.279261

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3031	13.93
2	A'	3192	3024	13.13
3	A'	3176	3009	38.92
4	A'	3144	2978	5.94
5	A'	3141	2975	7.56
6	A'	3120	2955	14.87
7	A'	3110	2946	15.04
8	A'	1585	1501	11.62
9	A'	1582	1498	22.11
10	A'	1580	1496	1.52
11	A'	1558	1476	4.56
12	A'	1486	1408	11.32
13	A'	1482	1404	6.25
14	A'	1362	1290	14.82
15	A'	1350	1278	12.32
16	A'	1231	1166	8.23
17	A'	1146	1085	28.62
18	A'	1100	1042	1.91
19	A'	1004	951	3.18
20	A'	919	871	1.27
21	A'	712	674	0.65
22	A'	648	614	1.55
23	A'	485	459	2.18
24	A'	393	372	0.11
25	A'	326	309	0.23
26	A'	311	294	0.95
27	A'	183	173	0.36
28	A"	3204	3035	12.72
29	A"	3197	3028	15.74
30	A"	3181	3013	0.11
31	A"	3167	2999	0.27
32	A"	3107	2943	9.41
33	A"	1577	1494	9.37
34	A"	1569	1486	4.77
35	A"	1563	1481	0.88
36	A"	1470	1392	16.91
37	A"	1382	1309	0.15
38	A"	1332	1262	0.36
39	A"	1152	1091	1.82
40	A"	1103	1045	0.04
41	A"	1006	952	1.61
42	A"	991	938	1.50
43	A"	852	807	6.31
44	A"	343	325	1.08
45	A"	313	296	0.01
46	A"	307	291	0.05
47	A"	107	101	0.79
48	A"	104	98	1.30

Unscaled Zero Point Vibrational Energy (zpe) 36773.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34832.2 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 M06-2X/3-21G*

A	B	C
0.15426	0.05238	0.05133

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.687	0.817	0.000
C2	1.432	-0.080	0.000
C3	-1.401	-1.100	1.269
C4	-1.401	-1.100	-1.269
S5	-0.039	1.000	0.000
C6	-1.401	-0.228	0.000
H7	3.590	0.199	0.000
H8	-2.300	0.400	0.000
H9	-1.402	-0.478	2.168
H10	-1.402	-0.478	-2.168
H11	2.699	1.455	0.888
H12	2.699	1.455	-0.888
H13	1.429	-0.716	-0.890
H14	1.429	-0.716	0.890
H15	-2.289	-1.743	1.278
H16	-2.289	-1.743	-1.278
H17	-0.517	-1.746	1.287
H18	-0.517	-1.746	-1.287

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5430	4.6905	4.6905	2.7324	4.2200	1.0939	5.0047	4.8058	4.8058	1.0938	1.0938	2.1735	2.1735	5.7399	5.7399	4.2999	4.2999
C2	1.5430		3.2676	3.2676	1.8254	2.8371	2.1762	3.7628	3.5899	3.5899	2.1799	2.1799	1.0936	1.0936	4.2710	4.2710	2.8683	2.8683
C3	4.6905	3.2676		2.5376	2.8068	1.5396	5.3115	2.1603	1.0931	3.4924	4.8461	5.2908	3.5804	2.8815	1.0959	2.7723	1.0950	2.7804
C4	4.6905	3.2676	2.5376		2.8068	1.5396	5.3115	2.1603	3.4924	1.0931	5.2908	4.8461	2.8815	3.5804	2.7723	1.0959	2.7804	1.0950
S5	2.7324	1.8254	2.8068	2.8068		1.8345	3.7164	2.3395	2.9568	2.9568	2.9139	2.9139	2.4278	2.4278	3.7709	3.7709	3.0701	3.0701
C6	4.2200	2.8371	1.5396	1.5396	1.8345		5.0097	1.0963	2.1822	2.1822	4.5203	4.5203	3.0070	3.0070	2.1713	2.1713	2.1774	2.1774
H7	1.0939	2.1762	5.3115	5.3115	3.7164	5.0097		5.8935	5.4842	5.4842	1.7779	1.7779	2.5097	2.5097	6.3220	6.3220	4.7230	4.7230
H8	5.0047	3.7628	2.1603	2.1603	2.3395	1.0963	5.8935		2.5054	2.5054	5.1856	5.1856	3.9930	3.9930	2.4944	2.4944	3.0721	3.0721
H9	4.8058	3.5899	1.0931	3.4924	2.9568	2.1822	5.4842	2.5054		4.3355	4.7106	5.4672	4.1737	3.1151	1.7828	3.7759	1.7790	3.7847
H10	4.8058	3.5899	3.4924	1.0931	2.9568	2.1822	5.4842	2.5054	4.3355		5.4672	4.7106	3.1151	4.1737	3.7759	1.7828	3.7847	1.7790
H11	1.0938	2.1799	4.8461	5.2908	2.9139	4.5203	1.7779	5.1856	4.7106	5.4672		1.7762	3.0801	2.5152	5.9377	6.3083	4.5547	5.0316
H12	1.0938	2.1799	5.2908	4.8461	2.9139	4.5203	1.7779	5.1856	5.4672	4.7106	1.7762		2.5152	3.0801	6.3083	5.9377	5.0316	4.5547
H13	2.1735	1.0936	3.5804	2.8815	2.4278	3.0070	2.5097	3.9930	4.1737	3.1151	3.0801	2.5152		1.7797	4.4247	3.8768	3.0961	2.2373
H14	2.1735	1.0936	2.8815	3.5804	2.4278	3.0070	2.5097	3.9930	3.1151	4.1737	2.5152	3.0801	1.7797		3.8768	4.4247	2.2373	3.0961
H15	5.7399	4.2710	1.0959	2.7723	3.7709	2.1713	6.3220	2.4944	1.7828	3.7759	5.9377	6.3083	4.4247	3.8768		2.5554	1.7721	3.1173
H16	5.7399	4.2710	2.7723	1.0959	3.7709	2.1713	6.3220	2.4944	3.7759	1.7828	6.3083	5.9377	3.8768	4.4247	2.5554		3.1173	1.7721
H17	4.2999	2.8683	1.0950	2.7804	3.0701	2.1774	4.7230	3.0721	1.7790	3.7847	4.5547	5.0316	3.0961	2.2373	1.7721	3.1173		2.5739
H18	4.2999	2.8683	2.7804	1.0950	3.0701	2.1774	4.7230	3.0721	3.7847	1.7790	5.0316	4.5547	2.2373	3.0961	3.1173	1.7721	2.5739

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	108.133	C1	C2	H13	109.877
C1	C2	H14	109.877	C2	C1	H7	110.071
C2	C1	H11	110.363	C2	C1	H12	110.363
C2	S5	C6	101.646	C3	C6	C4	111.000
C3	C6	S5	112.291	C3	C6	H8	108.927
C4	C6	S5	112.291	C4	C6	H8	108.927
S5	C2	H13	110.011	S5	C2	H14	110.011
S5	C6	H8	103.021	C6	C3	H9	110.826
C6	C3	H15	109.800	C6	C3	H17	110.337
C6	C4	H10	110.826	C6	C4	H16	109.800
C6	C4	H18	110.337	H7	C1	H11	108.714
H7	C1	H12	108.714	H9	C3	H15	109.062
H9	C3	H17	108.786	H10	C4	H16	109.062
H10	C4	H18	108.786	H11	C1	H12	108.568
H13	C2	H14	108.923	H15	C3	H17	107.967
H16	C4	H18	107.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.589
2	C	-0.578
3	C	-0.552
4	C	-0.552
5	S	0.184
6	C	-0.449
7	H	0.207
8	H	0.238
9	H	0.213
10	H	0.213
11	H	0.214
12	H	0.214
13	H	0.223
14	H	0.223
15	H	0.200
16	H	0.200
17	H	0.196
18	H	0.196

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

	x	y	z	Total
	0.093	-1.699	0.000	1.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.039	0.460	0.000
y	0.460	-49.412	0.000
z	0.000	0.000	-48.253

Traceless
	x	y	z
x	5.794	0.460	0.000
y	0.460	-3.766	0.000
z	0.000	0.000	-2.028

Polar
3z²-r²	-4.056
x²-y²	6.373
xy	0.460
xz	0.000
yz	0.000

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

	x	y	z
x	11.765	1.053	0.000
y	1.053	9.288	0.000
z	0.000	0.000	8.396

<r²> (average value of r²) Å²

<r²>	263.501
(<r²>)^1/2	16.233

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

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