CCCBDB calculation results Page

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

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 LSDA/6-31G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G**
See section I.F.4 to change rotational constant units

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-593.823553
Energy at 298.15K	-593.813896
Nuclear repulsion energy	320.342520

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3016	11.50
2	A	3066	3009	33.34
3	A	3064	3006	3.80
4	A	3062	3004	19.99
5	A	3059	3002	17.41
6	A	3057	3000	14.03
7	A	3048	2991	4.45
8	A	2985	2929	20.07
9	A	2976	2921	11.44
10	A	2972	2916	15.07
11	A	2970	2915	20.13
12	A	2643	2593	9.46
13	A	1459	1432	14.86
14	A	1450	1423	11.43
15	A	1443	1416	7.02
16	A	1423	1397	0.28
17	A	1418	1391	0.03
18	A	1411	1384	0.83
19	A	1405	1379	3.60
20	A	1365	1340	17.43
21	A	1345	1320	25.15
22	A	1339	1314	17.80
23	A	1273	1249	1.50
24	A	1269	1245	7.02
25	A	1257	1234	7.49
26	A	1188	1165	18.60
27	A	1107	1086	2.58
28	A	1015	996	0.52
29	A	1005	986	0.14
30	A	946	928	5.29
31	A	928	910	1.47
32	A	927	910	1.26
33	A	920	903	0.21
34	A	877	860	7.69
35	A	832	817	4.46
36	A	782	767	3.60
37	A	714	700	0.35
38	A	446	438	1.28
39	A	392	384	0.06
40	A	379	372	0.35
41	A	322	316	0.16
42	A	311	305	0.45
43	A	278	273	0.05
44	A	266	261	0.31
45	A	223	219	0.04
46	A	203	199	1.14
47	A	127	125	7.67
48	A	93	91	16.91

Unscaled Zero Point Vibrational Energy (zpe) 34054.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33417.4 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 LSDA/6-31G**

A	B	C
0.14758	0.05863	0.05831

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.003	0.007
C2	2.008	-0.782	-0.431
H3	2.930	-0.225	-0.191
S4	-1.988	0.070	-0.014
H5	-2.772	-1.027	0.142
C6	-0.437	-0.838	-0.336
C7	0.733	1.322	-0.742
C8	0.852	0.257	1.500
H9	-0.399	-1.121	-1.404
H10	-0.428	-1.761	0.269
H11	1.636	1.921	-0.533
H12	1.733	0.873	1.750
H13	-0.144	1.923	-0.440
H14	-0.053	0.781	1.853
H15	0.673	1.161	-1.833
H16	0.933	-0.693	2.058
H17	2.061	-1.759	0.082
H18	1.998	-0.968	-1.520

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5177	2.1665	2.7744	3.7055	1.5227	1.5176	1.5166	2.1576	2.1573	2.1671	2.1666	2.1793	2.1713	2.1764	2.1716	2.1764	2.1778
C2	1.5177		1.1038	4.1076	4.8204	2.4480	2.4798	2.4792	2.6185	2.7176	2.7308	2.7519	3.4567	3.4504	2.7425	2.7131	1.1046	1.1045
H3	2.1665	1.1038		4.9310	5.7680	3.4262	2.7433	2.7228	3.6552	3.7220	2.5298	2.5317	3.7588	3.7536	3.1162	3.0444	1.7837	1.7851
S4	2.7744	4.1076	4.9310		1.3568	1.8257	3.0831	3.2243	2.4239	2.4223	4.1032	4.1956	2.6492	2.7812	3.4035	3.6622	4.4442	4.3857
H5	3.7055	4.8204	5.7680	1.3568		2.3903	4.3110	4.0776	2.8329	2.4592	5.3460	5.1467	3.9933	3.6861	4.5337	4.1848	4.8884	5.0510
C6	1.5227	2.4480	3.4262	1.8257	2.3903		2.4901	2.4967	1.1052	1.1041	3.4572	3.4624	2.7783	2.7491	2.7330	2.7627	2.6955	2.7107
C7	1.5176	2.4798	2.7433	3.0831	4.3110	2.4901		2.4851	2.7733	3.4466	1.1037	2.7217	1.1052	2.7643	1.1044	3.4556	3.4545	2.7291
C8	1.5166	2.4792	2.7228	3.2243	4.0776	2.4967	2.4851		3.4493	2.6888	2.7422	1.1036	2.7444	1.1034	3.4580	1.1047	2.7448	3.4545
H9	2.1576	2.6185	3.6552	2.4239	2.8329	1.1052	2.7733	3.4493		1.7910	3.7629	4.2974	3.2034	3.7868	2.5580	3.7342	2.9442	2.4048
H10	2.1573	2.7176	3.7220	2.4223	2.4592	1.1041	3.4466	2.6888	1.7910		4.2976	3.7157	3.7627	3.0186	3.7644	2.4895	2.4964	3.1169
H11	2.1671	2.7308	2.5298	4.1032	5.3460	3.4572	1.1037	2.7422	3.7629	4.2976		2.5135	1.7826	3.1377	1.7874	3.7476	3.7552	3.0744
H12	2.1666	2.7519	2.5317	4.1956	5.1467	3.4624	2.7217	1.1036	4.2974	3.7157	2.5135		3.0687	1.7910	3.7468	1.7856	3.1329	3.7617
H13	2.1793	3.4567	3.7588	2.6492	3.9933	2.7783	1.1052	2.7444	3.2034	3.7627	1.7826	3.0687		2.5627	1.7857	3.7742	4.3231	3.7563
H14	2.1713	3.4504	3.7536	2.7812	3.6861	2.7491	2.7643	1.1034	3.7868	3.0186	3.1377	1.7910	2.5627		3.7752	1.7852	3.7483	4.3168
H15	2.1764	2.7425	3.1162	3.4035	4.5337	2.7330	1.1044	3.4580	2.5580	3.7644	1.7874	3.7468	1.7857	3.7752		4.3180	3.7573	2.5266
H16	2.1716	2.7131	3.0444	3.6622	4.1848	2.7627	3.4556	1.1047	3.7342	2.4895	3.7476	1.7856	3.7742	1.7852	4.3180		2.5123	3.7432
H17	2.1764	1.1046	1.7837	4.4442	4.8884	2.6955	3.4545	2.7448	2.9442	2.4964	3.7552	3.1329	4.3231	3.7483	3.7573	2.5123		1.7880
H18	2.1778	1.1045	1.7851	4.3857	5.0510	2.7107	2.7291	3.4545	2.4048	3.1169	3.0744	3.7617	3.7563	4.3168	2.5266	3.7432	1.7880

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	110.473	C1	C2	H17	111.211
C1	C2	H18	111.327	C1	C6	S4	111.583
C1	C6	H9	109.346	C1	C6	H10	109.391
C1	C7	H11	110.531	C1	C7	H13	111.406
C1	C7	H15	111.227	C1	C8	H12	110.573
C1	C8	H14	110.957	C1	C8	H16	110.899
C2	C1	C6	107.245	C2	C1	C7	109.568
C2	C1	C8	109.579	H3	C2	H17	107.742
H3	C2	H18	107.871	S4	C6	H9	109.099
S4	C6	H10	109.038	H5	S4	C6	96.251
C6	C1	C7	109.972	C6	C1	C8	110.459
C7	C1	C8	109.971	H9	C6	H10	108.324
H11	C7	H13	107.609	H11	C7	H15	108.089
H12	C8	H14	108.488	H12	C8	H16	107.919
H13	C7	H15	107.828	H14	C8	H16	107.894
H17	C2	H18	108.072

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.026
2	C	-0.398
3	H	0.137
4	S	-0.083
5	H	0.087
6	C	-0.384
7	C	-0.403
8	C	-0.390
9	H	0.160
10	H	0.157
11	H	0.132
12	H	0.129
13	H	0.154
14	H	0.155
15	H	0.134
16	H	0.125
17	H	0.130
18	H	0.131

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

	x	y	z	Total
	0.981	-1.336	-0.085	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.460	3.337	-0.651
y	3.337	-45.752	-0.015
z	-0.651	-0.015	-48.593

Traceless
	x	y	z
x	-0.288	3.337	-0.651
y	3.337	2.274	-0.015
z	-0.651	-0.015	-1.987

Polar
3z²-r²	-3.974
x²-y²	-1.708
xy	3.337
xz	-0.651
yz	-0.015

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

	x	y	z
x	12.496	0.104	-0.172
y	0.104	10.020	-0.017
z	-0.172	-0.017	9.520

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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