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	-593.730969
Energy at 298.15K	-593.721608
Nuclear repulsion energy	316.600329

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	3077	3014	15.91
2	A	3076	3014	18.56
3	A	3071	3009	21.90
4	A	3069	3007	18.38
5	A	3065	3003	11.33
6	A	3063	3001	25.98
7	A	3061	2999	4.40
8	A	3007	2946	15.68
9	A	2974	2914	11.03
10	A	2970	2909	26.07
11	A	2969	2908	27.42
12	A	2448	2399	30.74
13	A	1496	1465	27.95
14	A	1483	1453	15.74
15	A	1478	1448	11.88
16	A	1464	1435	0.96
17	A	1459	1429	0.90
18	A	1450	1420	0.25
19	A	1433	1404	3.35
20	A	1398	1370	20.90
21	A	1373	1345	35.82
22	A	1372	1344	28.25
23	A	1305	1279	0.65
24	A	1291	1265	5.10
25	A	1277	1251	6.97
26	A	1214	1189	9.28
27	A	1154	1130	9.50
28	A	1041	1020	1.76
29	A	1030	1009	0.55
30	A	954	934	0.65
31	A	950	931	1.24
32	A	947	928	1.30
33	A	934	915	14.88
34	A	921	902	11.19
35	A	782	766	2.65
36	A	759	744	0.61
37	A	681	668	13.56
38	A	465	455	0.14
39	A	406	398	0.64
40	A	389	381	0.21
41	A	331	325	0.09
42	A	319	312	0.33
43	A	287	281	4.10
44	A	279	273	0.15
45	A	247	242	4.45
46	A	218	213	0.31
47	A	185	181	29.59
48	A	113	111	2.12

Unscaled Zero Point Vibrational Energy (zpe) 34366.3 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 33668.7 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
0.14540	0.05625	0.05602

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	-0.803	0.005	0.013
C2	-2.030	-0.418	-0.790
H3	-2.955	-0.104	-0.271
S4	2.084	-0.083	0.005
H5	2.046	1.286	-0.242
C6	0.417	-0.477	-0.767
C7	-0.841	-0.640	1.390
C8	-0.785	1.521	0.150
H9	0.413	-1.580	-0.836
H10	0.408	-0.070	-1.795
H11	-1.717	-0.283	1.961
H12	-1.704	1.872	0.656
H13	0.076	-0.395	1.956
H14	0.079	1.853	0.755
H15	-0.909	-1.741	1.307
H16	-0.732	2.012	-0.841
H17	-2.029	0.043	-1.796
H18	-2.064	-1.517	-0.913

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5268	2.1735	2.8877	3.1333	1.5253	1.5217	1.5225	2.1704	2.1767	2.1719	2.1700	2.1703	2.1778	2.1762	2.1822	2.1855	2.1825
C2	1.5268		1.1054	4.2035	4.4516	2.4476	2.4937	2.4890	2.7059	2.6595	2.7726	2.7275	3.4614	3.4633	2.7211	2.7556	1.1064	1.1061
H3	2.1735	1.1054		5.0460	5.1900	3.4277	2.7416	2.7435	3.7199	3.6914	2.5590	2.5157	3.7728	3.7533	3.0584	3.1214	1.7897	1.7888
S4	2.8877	4.2035	5.0460		1.3918	1.8790	3.2837	3.2903	2.3954	2.4596	4.2796	4.3113	2.8170	2.8864	3.6609	3.6105	4.4913	4.4833
H5	3.1333	4.4516	5.1900	1.3918		2.4571	3.8349	2.8675	3.3512	2.6334	4.6343	3.8992	3.3969	2.2770	4.5050	2.9330	4.5343	5.0192
C6	1.5253	2.4476	3.4277	1.8790	2.4571		2.5024	2.5055	1.1052	1.1054	3.4691	3.4689	2.7458	2.8035	2.7672	2.7423	2.7033	2.6935
C7	1.5217	2.4937	2.7416	3.2837	3.8349	2.5024		2.4927	2.7226	3.4683	1.1052	2.7557	1.1052	2.7322	1.1064	3.4678	3.4685	2.7510
C8	1.5225	2.4890	2.7435	3.2903	2.8675	2.5055	2.4927		3.4678	2.7819	2.7215	1.1052	2.7711	1.1058	3.4638	1.1071	2.7421	3.4633
H9	2.1704	2.7059	3.7199	2.3954	3.3512	1.1052	2.7226	3.4678		1.7882	3.7477	4.3148	3.0520	3.7985	2.5233	3.7702	3.0850	2.4790
H10	2.1767	2.6595	3.6914	2.4596	2.6334	1.1054	3.4683	2.7819	1.7882		4.3209	3.7726	3.7799	3.2112	3.7612	2.5586	2.4389	2.9963
H11	2.1719	2.7726	2.5590	4.2796	4.6343	3.4691	1.1052	2.7215	3.7477	4.3209		2.5199	1.7970	3.0405	1.7908	3.7540	3.7843	3.1468
H12	2.1700	2.7275	2.5157	4.3113	3.8992	3.4689	2.7557	1.1052	4.3148	3.7726	2.5199		3.1622	1.7852	3.7561	1.7894	3.0756	3.7511
H13	2.1703	3.4614	3.7728	2.8170	3.3969	2.7458	1.1052	2.7711	3.0520	3.7799	1.7970	3.1622		2.5491	1.7902	3.7782	4.3247	3.7509
H14	2.1778	3.4633	3.7533	2.8864	2.2770	2.8035	2.7322	1.1058	3.7985	3.2112	3.0405	1.7852	2.5491		3.7682	1.7975	3.7719	4.3277
H15	2.1762	2.7211	3.0584	3.6609	4.5050	2.7672	1.1064	3.4638	2.5233	3.7612	1.7908	3.7561	1.7902	3.7682		4.3281	3.7501	2.5119
H16	2.1822	2.7556	3.1214	3.6105	2.9330	2.7423	3.4678	1.1071	3.7702	2.5586	3.7540	1.7894	3.7782	1.7975	4.3281		2.5438	3.7725
H17	2.1855	1.1064	1.7897	4.4913	4.5343	2.7033	3.4685	2.7421	3.0850	2.4389	3.7843	3.0756	4.3247	3.7719	3.7501	2.5438		1.7927
H18	2.1825	1.1061	1.7888	4.4833	5.0192	2.6935	2.7510	3.4633	2.4790	2.9963	3.1468	3.7511	3.7509	4.3277	2.5119	3.7725	1.7927

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	110.301	C1	C2	H17	111.194
C1	C2	H18	110.978	C1	C6	S4	115.652
C1	C6	H9	110.174	C1	C6	H10	110.659
C1	C7	H11	110.536	C1	C7	H13	110.416
C1	C7	H15	110.807	C1	C8	H12	110.332
C1	C8	H14	110.913	C1	C8	H16	111.187
C2	C1	C6	106.633	C2	C1	C7	109.775
C2	C1	C8	109.425	H3	C2	H17	108.029
H3	C2	H18	107.972	S4	C6	H9	103.735
S4	C6	H10	108.197	H5	S4	C6	96.247
C6	C1	C7	110.425	C6	C1	C8	110.586
C7	C1	C8	109.937	H9	C6	H10	107.984
H11	C7	H13	108.774	H11	C7	H15	108.138
H12	C8	H14	107.686	H12	C8	H16	107.968
H13	C7	H15	108.088	H14	C8	H16	108.635
H17	C2	H18	108.250

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.056
2	C	-0.478
3	H	0.166
4	S	0.001
5	H	0.079
6	C	-0.554
7	C	-0.474
8	C	-0.483
9	H	0.204
10	H	0.194
11	H	0.155
12	H	0.165
13	H	0.187
14	H	0.157
15	H	0.153
16	H	0.154
17	H	0.157
18	H	0.160

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

	x	y	z	Total
	-1.833	0.773	-0.779	2.136
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.157	2.628	-0.546
y	2.628	-45.586	0.024
z	-0.546	0.024	-48.188

Traceless
	x	y	z
x	-5.270	2.628	-0.546
y	2.628	4.587	0.024
z	-0.546	0.024	0.683

Polar
3z²-r²	1.366
x²-y²	-6.571
xy	2.628
xz	-0.546
yz	0.024

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

	x	y	z
x	12.075	0.283	0.324
y	0.283	10.097	-0.067
z	0.324	-0.067	9.255

<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-)