CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-595.808609
Energy at 298.15K	-595.798661
Nuclear repulsion energy	313.429766

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3019	48.28
2	A	3031	3014	13.05
3	A	3026	3009	35.65
4	A	3024	3008	70.40
5	A	3018	3001	0.49
6	A	3017	3001	8.80
7	A	3015	2999	5.37
8	A	2974	2958	23.53
9	A	2962	2946	13.51
10	A	2957	2940	31.35
11	A	2952	2936	22.72
12	A	2590	2575	7.76
13	A	1480	1472	7.87
14	A	1471	1463	5.58
15	A	1470	1462	3.02
16	A	1450	1442	0.07
17	A	1448	1440	0.00
18	A	1443	1435	0.30
19	A	1438	1430	2.50
20	A	1397	1389	4.07
21	A	1368	1361	4.11
22	A	1365	1358	2.57
23	A	1259	1252	21.41
24	A	1256	1249	1.82
25	A	1226	1219	11.17
26	A	1177	1170	15.45
27	A	1110	1104	2.28
28	A	1024	1018	0.16
29	A	1018	1012	1.08
30	A	941	935	0.00
31	A	928	923	0.63
32	A	911	906	0.00
33	A	896	891	0.64
34	A	853	848	1.28
35	A	836	832	4.71
36	A	726	722	5.43
37	A	663	660	0.61
38	A	439	437	1.67
39	A	402	400	0.00
40	A	379	377	0.12
41	A	324	322	0.10
42	A	304	302	0.43
43	A	256	255	0.01
44	A	250	249	0.02
45	A	203	202	0.10
46	A	191	190	1.55
47	A	138	137	5.04
48	A	29	29	11.83

Unscaled Zero Point Vibrational Energy (zpe) 33836.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 33650.3 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/6-31G(2df,p)

A	B	C
0.14158	0.05528	0.05489

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.806	-0.006	-0.000
C2	2.031	0.952	-0.001
H3	2.970	0.376	-0.000
S4	-2.062	-0.078	0.000
H5	-2.876	1.007	0.000
C6	-0.463	0.895	-0.001
C7	0.856	-0.893	1.272
C8	0.856	-0.895	-1.270
H9	-0.462	1.537	0.892
H10	-0.462	1.536	-0.894
H11	1.791	-1.475	1.298
H12	1.791	-1.477	-1.296
H13	0.016	-1.603	1.307
H14	0.016	-1.605	-1.305
H15	0.814	-0.280	2.187
H16	0.814	-0.283	-2.186
H17	2.034	1.600	-0.892
H18	2.035	1.601	0.890

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5551	2.1981	2.8684	3.8183	1.5555	1.5511	1.5511	2.1875	2.1875	2.1939	2.1939	2.2096	2.2096	2.2039	2.2040	2.2102	2.2102
C2	1.5551		1.1018	4.2203	4.9069	2.4940	2.5301	2.5301	2.7119	2.7118	2.7627	2.7628	3.5066	3.5066	2.7896	2.7897	1.1022	1.1022
H3	2.1981	1.1018		5.0526	5.8800	3.4717	2.7746	2.7746	3.7317	3.7316	2.5500	2.5499	3.7885	3.7885	3.1403	3.1403	1.7800	1.7800
S4	2.8684	4.2203	5.0526		1.3565	1.8720	3.2855	3.2853	2.4425	2.4425	4.2989	4.2988	2.8902	2.8899	3.6190	3.6186	4.5158	4.5159
H5	3.8183	4.9069	5.8800	1.3565		2.4159	4.3763	4.3766	2.6275	2.6280	5.4429	5.4431	4.1092	4.1096	4.4786	4.4790	5.0259	5.0258
C6	1.5555	2.4940	3.4717	1.8720	2.4159		2.5596	2.5596	1.1001	1.1000	3.5185	3.5185	2.8598	2.8598	2.7920	2.7921	2.7437	2.7438
C7	1.5511	2.5301	2.7746	3.2855	4.3763	2.5596		2.5419	2.7905	3.5111	1.1019	2.7941	1.1004	2.8018	1.1022	3.5116	3.5049	2.7845
C8	1.5511	2.5301	2.7746	3.2853	4.3766	2.5596	2.5419		3.5111	2.7906	2.7941	1.1019	2.8018	1.1004	3.5116	1.1022	2.7847	3.5049
H9	2.1875	2.7119	3.7317	2.4425	2.6275	1.1001	2.7905	3.5111		1.7863	3.7835	4.3530	3.2037	3.8639	2.5707	3.7976	3.0694	2.4976
H10	2.1875	2.7118	3.7316	2.4425	2.6280	1.1000	3.5111	2.7906	1.7863		4.3530	3.7836	3.8640	3.2039	3.7974	2.5709	2.4973	3.0694
H11	2.1939	2.7627	2.5500	4.2989	5.4429	3.5185	1.1019	2.7941	3.7835	4.3530		2.5937	1.7794	3.1529	1.7810	3.8098	3.7829	3.1123
H12	2.1939	2.7628	2.5499	4.2988	5.4431	3.5185	2.7941	1.1019	4.3530	3.7836	2.5937		3.1530	1.7794	3.8098	1.7810	3.1125	3.7828
H13	2.2096	3.5066	3.7885	2.8902	4.1092	2.8598	1.1004	2.8018	3.2037	3.8640	1.7794	3.1530		2.6120	1.7781	3.8190	4.3783	3.8096
H14	2.2096	3.5066	3.7885	2.8899	4.1096	2.8598	2.8018	1.1004	3.8639	3.2039	3.1529	1.7794	2.6120		3.8189	1.7780	3.8098	4.3783
H15	2.2039	2.7896	3.1403	3.6190	4.4786	2.7920	1.1022	3.5116	2.5707	3.7974	1.7810	3.8098	1.7781	3.8189		4.3733	3.8083	2.5900
H16	2.2040	2.7897	3.1403	3.6186	4.4790	2.7921	3.5116	1.1022	3.7976	2.5709	3.8098	1.7810	3.8190	1.7780	4.3733		2.5903	3.8085
H17	2.2102	1.1022	1.7800	4.5158	5.0259	2.7437	3.5049	2.7847	3.0694	2.4973	3.7829	3.1125	4.3783	3.8098	3.8083	2.5903		1.7824
H18	2.2102	1.1022	1.7800	4.5159	5.0258	2.7438	2.7845	3.5049	2.4976	3.0694	3.1123	3.7828	3.8096	4.3783	2.5900	3.8085	1.7824

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	110.485	C1	C2	H17	111.417
C1	C2	H18	111.416	C1	C6	S4	113.305
C1	C6	H9	109.733	C1	C6	H10	109.732
C1	C7	H11	110.435	C1	C7	H13	111.768
C1	C7	H15	111.202	C1	C8	H12	110.435
C1	C8	H14	111.766	C1	C8	H16	111.206
C2	C1	C6	106.599	C2	C1	C7	109.083
C2	C1	C8	109.085	H3	C2	H17	107.725
H3	C2	H18	107.723	S4	C6	H9	107.684
S4	C6	H10	107.685	H5	S4	C6	95.561
C6	C1	C7	110.966	C6	C1	C8	110.965
C7	C1	C8	110.049	H9	C6	H10	108.570
H11	C7	H13	107.805	H11	C7	H15	107.807
H12	C8	H14	107.804	H12	C8	H16	107.807
H13	C7	H15	107.659	H14	C8	H16	107.657
H17	C2	H18	107.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.313
2	C	-0.372
3	H	0.100
4	S	-0.292
5	H	0.141
6	C	-0.164
7	C	-0.371
8	C	-0.371
9	H	0.105
10	H	0.105
11	H	0.093
12	H	0.093
13	H	0.119
14	H	0.119
15	H	0.095
16	H	0.095
17	H	0.095
18	H	0.095

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

	x	y	z	Total
	1.118	1.215	-0.000	1.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.121	-2.965	-0.001
y	-2.965	-46.004	-0.000
z	-0.001	-0.000	-48.874

Traceless
	x	y	z
x	-0.682	-2.965	-0.001
y	-2.965	2.493	-0.000
z	-0.001	-0.000	-1.811

Polar
3z²-r²	-3.622
x²-y²	-2.117
xy	-2.965
xz	-0.001
yz	-0.000

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

	x	y	z
x	13.070	0.092	-0.000
y	0.092	10.336	0.000
z	-0.000	0.000	9.988

<r²> (average value of r²) Å²

<r²>	249.535
(<r²>)^1/2	15.797

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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