CCCBDB calculation results Page

using model chemistry: BLYP/6-311G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/6-311G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-595.879234
Energy at 298.15K	-595.869221
Nuclear repulsion energy	313.079977

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	3015	36.18
2	A	3024	3012	34.57
3	A	3016	3004	21.96
4	A	3014	3002	77.08
5	A	3008	2996	22.76
6	A	3006	2995	12.29
7	A	3003	2992	4.64
8	A	2974	2962	27.06
9	A	2956	2945	13.15
10	A	2950	2938	36.97
11	A	2945	2934	26.37
12	A	2586	2576	9.16
13	A	1484	1478	13.46
14	A	1474	1468	8.19
15	A	1471	1466	6.79
16	A	1455	1449	0.02
17	A	1453	1447	0.02
18	A	1447	1442	0.13
19	A	1439	1433	3.75
20	A	1395	1390	6.87
21	A	1366	1361	8.61
22	A	1364	1359	6.94
23	A	1269	1264	23.06
24	A	1256	1252	1.42
25	A	1225	1220	10.36
26	A	1175	1170	15.18
27	A	1114	1109	4.86
28	A	1021	1017	1.07
29	A	1016	1012	1.67
30	A	939	935	0.02
31	A	928	924	1.08
32	A	908	905	0.04
33	A	893	889	0.98
34	A	851	848	3.98
35	A	826	823	4.61
36	A	717	714	6.30
37	A	661	658	1.07
38	A	440	438	2.23
39	A	401	400	0.04
40	A	381	380	0.24
41	A	319	318	0.22
42	A	303	302	0.47
43	A	261	260	0.03
44	A	245	244	0.10
45	A	207	207	0.03
46	A	190	189	1.24
47	A	111	111	1.91
48	A	23	23	19.63

Unscaled Zero Point Vibrational Energy (zpe) 33767.4 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 33635.8 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 BLYP/6-311G**

A	B	C
0.14162	0.05501	0.05465

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	0.005	0.005
C2	2.038	-0.902	-0.291
H3	2.973	-0.340	-0.146
S4	-2.070	0.078	-0.009
H5	-2.855	-1.024	0.114
C6	-0.458	-0.872	-0.214
C7	0.822	1.210	-0.973
C8	0.889	0.508	1.471
H9	-0.447	-1.293	-1.228
H10	-0.467	-1.696	0.511
H11	1.755	1.782	-0.862
H12	1.808	1.091	1.626
H13	-0.015	1.898	-0.782
H14	0.032	1.145	1.726
H15	0.750	0.876	-2.019
H16	0.902	-0.336	2.178
H17	2.065	-1.775	0.379
H18	2.024	-1.270	-1.328

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5557	2.1962	2.8801	3.8069	1.5561	1.5520	1.5516	2.1867	2.1856	2.1923	2.1924	2.2094	2.2060	2.2037	2.2016	2.2097	2.2087
C2	1.5557		1.1002	4.2328	4.9111	2.4973	2.5308	2.5318	2.6842	2.7478	2.7586	2.7747	3.5061	3.5046	2.7934	2.7763	1.1008	1.1006
H3	2.1962	1.1002		5.0619	5.8732	3.4723	2.7769	2.7702	3.7109	3.7556	2.5488	2.5579	3.7860	3.7890	3.1498	3.1131	1.7776	1.7781
S4	2.8801	4.2328	5.0619		1.3582	1.8825	3.2517	3.3363	2.4499	2.4467	4.2737	4.3294	2.8522	2.9276	3.5537	3.7131	4.5474	4.5078
H5	3.8069	4.9111	5.8732	1.3582		2.4240	4.4372	4.2663	2.7702	2.5118	5.4843	5.3391	4.1721	3.9547	4.5992	4.3411	4.9833	5.0936
C6	1.5561	2.4973	3.4723	1.8825	2.4240		2.5590	2.5604	1.0981	1.0977	3.5159	3.5180	2.8620	2.8416	2.7875	2.8034	2.7441	2.7495
C7	1.5520	2.5308	2.7769	3.2517	4.4372	2.5590		2.5430	2.8180	3.5083	1.1001	2.7817	1.0993	2.8123	1.1004	3.5103	3.5045	2.7792
C8	1.5516	2.5318	2.7702	3.3363	4.2663	2.5604	2.5430		3.5086	2.7596	2.7959	1.1002	2.7970	1.0981	3.5112	1.1008	2.7894	3.5044
H9	2.1867	2.6842	3.7109	2.4499	2.7702	1.0981	2.8180	3.5086		1.7854	3.7997	4.3493	3.2509	3.8605	2.6003	3.7865	3.0203	2.4729
H10	2.1856	2.7478	3.7556	2.4467	2.5118	1.0977	3.5083	2.7596	1.7854		4.3498	3.7671	3.8460	3.1304	3.8072	2.5502	2.5365	3.1259
H11	2.1923	2.7586	2.5488	4.2737	5.4843	3.5159	1.1001	2.7959	3.7997	4.3498		2.5826	1.7753	3.1737	1.7797	3.8022	3.7798	3.0990
H12	2.1924	2.7747	2.5579	4.3294	5.3391	3.5180	2.7817	1.1002	4.3493	3.7671	2.5826		3.1257	1.7798	3.8007	1.7788	3.1356	3.7877
H13	2.2094	3.5061	3.7860	2.8522	4.1721	2.8620	1.0993	2.7970	3.2509	3.8460	1.7753	3.1257		2.6187	1.7772	3.8197	4.3770	3.8066
H14	2.2060	3.5046	3.7890	2.9276	3.9547	2.8416	2.8123	1.0981	3.8605	3.1304	3.1737	1.7798	2.6187		3.8221	1.7760	3.8039	4.3736
H15	2.2037	2.7934	3.1498	3.5537	4.5992	2.7875	1.1004	3.5112	2.6003	3.8072	1.7797	3.8007	1.7772	3.8221		4.3705	3.8082	2.5892
H16	2.2016	2.7763	3.1131	3.7131	4.3411	2.8034	3.5103	1.1008	3.7865	2.5502	3.8022	1.7788	3.8197	1.7760	4.3705		2.5802	3.7981
H17	2.2097	1.1008	1.7776	4.5474	4.9833	2.7441	3.5045	2.7894	3.0203	2.5365	3.7798	3.1356	4.3770	3.8039	3.8082	2.5802		1.7810
H18	2.2087	1.1006	1.7781	4.5078	5.0936	2.7495	2.7792	3.5044	2.4729	3.1259	3.0990	3.7877	3.8066	4.3736	2.5892	3.7981	1.7810

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.387	C1	C2	H17	111.420
C1	C2	H18	111.354	C1	C6	S4	113.429
C1	C6	H9	109.737	C1	C6	H10	109.684
C1	C7	H11	110.341	C1	C7	H13	111.740
C1	C7	H15	111.222	C1	C8	H12	110.376
C1	C8	H14	111.573	C1	C8	H16	111.065
C2	C1	C6	106.744	C2	C1	C7	109.050
C2	C1	C8	109.131	H3	C2	H17	107.735
H3	C2	H18	107.786	S4	C6	H9	107.634
S4	C6	H10	107.425	H5	S4	C6	95.469
C6	C1	C7	110.835	C6	C1	C8	110.951
C7	C1	C8	110.042	H9	C6	H10	108.805
H11	C7	H13	107.640	H11	C7	H15	107.952
H12	C8	H14	108.117	H12	C8	H16	107.833
H13	C7	H15	107.786	H14	C8	H16	107.734
H17	C2	H18	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.239
3	H	0.104
4	S	-0.060
5	H	0.069
6	C	-0.320
7	C	-0.233
8	C	-0.225
9	H	0.148
10	H	0.142
11	H	0.100
12	H	0.098
13	H	0.115
14	H	0.123
15	H	0.102
16	H	0.095
17	H	0.099
18	H	0.100

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

	x	y	z	Total
	1.134	-1.246	-0.020	1.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.472	3.112	-0.546
y	3.112	-47.303	-0.050
z	-0.546	-0.050	-50.316

Traceless
	x	y	z
x	-0.663	3.112	-0.546
y	3.112	2.591	-0.050
z	-0.546	-0.050	-1.928

Polar
3z²-r²	-3.857
x²-y²	-2.169
xy	3.112
xz	-0.546
yz	-0.050

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

	x	y	z
x	13.967	-0.155	-0.135
y	-0.155	11.102	0.019
z	-0.135	0.019	10.328

<r²> (average value of r²) Å²

<r²>	251.036
(<r²>)^1/2	15.844

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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)