CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

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

	hartrees
Energy at 0K	-593.830179
Energy at 298.15K	-593.820470
Nuclear repulsion energy	321.156803

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3014	12.10
2	A	3057	3008	26.64
3	A	3054	3005	4.56
4	A	3052	3003	20.51
5	A	3050	3001	12.38
6	A	3048	2999	11.93
7	A	3036	2988	4.39
8	A	2974	2927	17.58
9	A	2968	2920	9.97
10	A	2964	2916	14.98
11	A	2963	2915	18.86
12	A	2646	2604	2.28
13	A	1442	1419	12.92
14	A	1431	1408	10.77
15	A	1425	1402	6.22
16	A	1403	1381	0.11
17	A	1397	1375	0.09
18	A	1392	1370	0.62
19	A	1385	1363	2.52
20	A	1348	1327	17.12
21	A	1327	1306	23.79
22	A	1321	1300	17.40
23	A	1263	1243	0.64
24	A	1253	1233	5.13
25	A	1249	1229	6.53
26	A	1172	1154	18.31
27	A	1090	1072	2.05
28	A	1010	993	0.34
29	A	998	982	0.24
30	A	944	929	3.67
31	A	926	911	1.48
32	A	925	910	0.77
33	A	914	899	0.15
34	A	869	855	6.22
35	A	832	818	3.63
36	A	786	773	2.85
37	A	713	702	0.13
38	A	439	432	1.05
39	A	387	381	0.03
40	A	373	367	0.27
41	A	319	314	0.19
42	A	308	303	0.37
43	A	273	268	0.11
44	A	264	260	0.27
45	A	220	216	0.10
46	A	202	199	0.99
47	A	138	136	8.01
48	A	83	81	11.97

Unscaled Zero Point Vibrational Energy (zpe) 33846.7 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 33305.2 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 LSDA/6-31G(2df,p)

A	B	C
0.14794	0.05910	0.05877

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.003	0.005
C2	2.003	-0.798	-0.398
H3	2.925	-0.229	-0.188
S4	-1.976	0.069	-0.011
H5	-2.780	-1.013	0.113
C6	-0.439	-0.855	-0.291
C7	0.722	1.284	-0.804
C8	0.852	0.328	1.483
H9	-0.405	-1.194	-1.342
H10	-0.432	-1.745	0.363
H11	1.625	1.893	-0.629
H12	1.729	0.962	1.699
H13	-0.155	1.896	-0.528
H14	-0.054	0.861	1.817
H15	0.656	1.070	-1.886
H16	0.944	-0.594	2.086
H17	2.059	-1.748	0.162
H18	1.989	-1.036	-1.476

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5159	2.1655	2.7576	3.7048	1.5209	1.5156	1.5151	2.1573	2.1572	2.1649	2.1648	2.1779	2.1717	2.1746	2.1705	2.1739	2.1756
C2	1.5159		1.1037	4.0906	4.8151	2.4451	2.4775	2.4758	2.6166	2.7208	2.7275	2.7508	3.4543	3.4481	2.7417	2.7074	1.1043	1.1042
H3	2.1655	1.1037		4.9133	5.7668	3.4236	2.7421	2.7205	3.6541	3.7243	2.5275	2.5316	3.7574	3.7530	3.1169	3.0380	1.7835	1.7849
S4	2.7576	4.0906	4.9133		1.3542	1.8152	3.0633	3.2089	2.4156	2.4111	4.0836	4.1769	2.6309	2.7680	3.3834	3.6548	4.4287	4.3691
H5	3.7048	4.8151	5.7668	1.3542		2.3809	4.2875	4.1072	2.7911	2.4722	5.3295	5.1718	3.9709	3.7213	4.4886	4.2347	4.8950	5.0269
C6	1.5209	2.4451	3.4236	1.8152	2.3809		2.4874	2.4927	1.1048	1.1035	3.4540	3.4584	2.7764	2.7454	2.7300	2.7616	2.6913	2.7080
C7	1.5156	2.4775	2.7421	3.0633	4.2875	2.4874		2.4825	2.7746	3.4442	1.1034	2.7171	1.1050	2.7662	1.1042	3.4529	3.4513	2.7269
C8	1.5151	2.4758	2.7205	3.2089	4.1072	2.4927	2.4825		3.4463	2.6828	2.7404	1.1034	2.7424	1.1033	3.4554	1.1044	2.7405	3.4509
H9	2.1573	2.6166	3.6541	2.4156	2.7911	1.1048	2.7746	3.4463		1.7914	3.7632	4.2950	3.2054	3.7849	2.5595	3.7316	2.9395	2.4030
H10	2.1572	2.7208	3.7243	2.4111	2.4722	1.1035	3.4442	2.6828	1.7914		4.2951	3.7118	3.7584	3.0078	3.7635	2.4866	2.4990	3.1214
H11	2.1649	2.7275	2.5275	4.0836	5.3295	3.4540	1.1034	2.7404	3.7632	4.2951		2.5094	1.7827	3.1412	1.7873	3.7439	3.7515	3.0710
H12	2.1648	2.7508	2.5316	4.1769	5.1718	3.4584	2.7171	1.1034	4.2950	3.7118	2.5094		3.0631	1.7899	3.7431	1.7848	3.1324	3.7599
H13	2.1779	3.4543	3.7574	2.6309	3.9709	2.7764	1.1050	2.7424	3.2054	3.7584	1.7827	3.0631		2.5655	1.7842	3.7733	4.3197	3.7540
H14	2.1717	3.4481	3.7530	2.7680	3.7213	2.7454	2.7662	1.1033	3.7849	3.0078	3.1412	1.7899	2.5655		3.7761	1.7844	3.7432	4.3147
H15	2.1746	2.7417	3.1169	3.3834	4.4886	2.7300	1.1042	3.4554	2.5595	3.7635	1.7873	3.7431	1.7842	3.7761		4.3152	3.7556	2.5259
H16	2.1705	2.7074	3.0380	3.6548	4.2347	2.7616	3.4529	1.1044	3.7316	2.4866	3.7439	1.7848	3.7733	1.7844	4.3152		2.5050	3.7378
H17	2.1739	1.1043	1.7835	4.4287	4.8950	2.6913	3.4513	2.7405	2.9395	2.4990	3.7515	3.1324	4.3197	3.7432	3.7556	2.5050		1.7876
H18	2.1756	1.1042	1.7849	4.3691	5.0269	2.7080	2.7269	3.4509	2.4030	3.1214	3.0710	3.7599	3.7540	4.3147	2.5259	3.7378	1.7876

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	110.527	C1	C2	H17	111.159
C1	C2	H18	111.298	C1	C6	S4	111.194
C1	C6	H9	109.476	C1	C6	H10	109.539
C1	C7	H11	110.508	C1	C7	H13	111.456
C1	C7	H15	111.235	C1	C8	H12	110.549
C1	C8	H14	111.104	C1	C8	H16	110.932
C2	C1	C6	107.254	C2	C1	C7	109.620
C2	C1	C8	109.541	H3	C2	H17	107.754
H3	C2	H18	107.880	S4	C6	H9	109.207
S4	C6	H10	108.946	H5	S4	C6	96.301
C6	C1	C7	110.000	C6	C1	C8	110.386
C7	C1	C8	109.995	H9	C6	H10	108.430
H11	C7	H13	107.654	H11	C7	H15	108.110
H12	C8	H14	108.412	H12	C8	H16	107.876
H13	C7	H15	107.727	H14	C8	H16	107.849
H17	C2	H18	108.080

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.279
2	C	-0.505
3	H	0.145
4	S	-0.337
5	H	0.184
6	C	-0.247
7	C	-0.500
8	C	-0.494
9	H	0.150
10	H	0.150
11	H	0.140
12	H	0.138
13	H	0.169
14	H	0.167
15	H	0.143
16	H	0.136
17	H	0.140
18	H	0.141

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

	x	y	z	Total
	1.026	-1.240	-0.093	1.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.586	3.134	-0.500
y	3.134	-45.633	-0.011
z	-0.500	-0.011	-48.519

Traceless
	x	y	z
x	-0.510	3.134	-0.500
y	3.134	2.419	-0.011
z	-0.500	-0.011	-1.909

Polar
3z²-r²	-3.818
x²-y²	-1.953
xy	3.134
xz	-0.500
yz	-0.011

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

	x	y	z
x	12.898	0.059	-0.115
y	0.059	10.330	-0.014
z	-0.115	-0.014	10.020

<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(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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