CCCBDB calculation results Page

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at LSDA/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-593.926590
Energy at 298.15K	-593.916856
Nuclear repulsion energy	321.571028

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3011	11.89
2	A	3038	3005	28.01
3	A	3035	3002	12.79
4	A	3034	3001	13.86
5	A	3032	2999	14.64
6	A	3029	2996	3.41
7	A	3027	2994	12.92
8	A	2967	2934	20.88
9	A	2955	2923	13.64
10	A	2950	2918	16.24
11	A	2948	2916	20.31
12	A	2638	2610	1.01
13	A	1439	1424	18.20
14	A	1427	1411	11.62
15	A	1422	1407	7.17
16	A	1402	1387	0.70
17	A	1399	1384	0.38
18	A	1391	1375	0.49
19	A	1385	1370	2.80
20	A	1345	1331	18.98
21	A	1325	1311	27.82
22	A	1320	1305	22.65
23	A	1267	1253	1.16
24	A	1252	1239	3.02
25	A	1249	1235	6.53
26	A	1174	1162	13.51
27	A	1098	1086	1.97
28	A	1007	996	0.70
29	A	1000	989	0.26
30	A	941	931	4.97
31	A	926	916	1.32
32	A	923	913	0.86
33	A	912	902	0.11
34	A	876	866	6.75
35	A	816	808	3.48
36	A	779	770	4.01
37	A	717	709	0.12
38	A	445	440	0.72
39	A	388	384	0.09
40	A	375	371	0.31
41	A	325	321	0.15
42	A	305	302	0.30
43	A	273	270	0.11
44	A	262	259	0.41
45	A	219	217	0.04
46	A	206	204	0.75
47	A	128	127	1.54
48	A	76	75	14.39

Unscaled Zero Point Vibrational Energy (zpe) 33744.5 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 33376.7 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/cc-pVTZ

A	B	C
0.14870	0.05906	0.05879

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.002	0.008
C2	2.004	-0.690	-0.556
H3	2.922	-0.175	-0.232
S4	-1.982	0.071	-0.016
H5	-2.720	-1.052	0.148
C6	-0.434	-0.765	-0.474
C7	0.725	1.425	-0.500
C8	0.848	-0.006	1.518
H9	-0.392	-0.867	-1.570
H10	-0.434	-1.772	-0.032
H11	1.616	1.987	-0.181
H12	1.714	0.574	1.870
H13	-0.160	1.951	-0.106
H14	-0.065	0.430	1.951
H15	0.676	1.453	-1.600
H16	0.948	-1.034	1.899
H17	2.063	-1.734	-0.211
H18	1.986	-0.692	-1.657

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5123	2.1593	2.7663	3.6609	1.5175	1.5120	1.5108	2.1509	2.1521	2.1605	2.1583	2.1683	2.1624	2.1684	2.1627	2.1679	2.1684
C2	1.5123		1.1006	4.0936	4.7898	2.4408	2.4723	2.4709	2.6076	2.7188	2.7303	2.7502	3.4439	3.4379	2.7284	2.6948	1.1014	1.1013
H3	2.1593	1.1006		4.9147	5.7220	3.4160	2.7313	2.7194	3.6396	3.7221	2.5265	2.5375	3.7466	3.7491	3.0925	3.0297	1.7798	1.7809
S4	2.7663	4.0936	4.9147		1.3533	1.8173	3.0648	3.2195	2.4126	2.4062	4.0795	4.1800	2.6194	2.7700	3.3885	3.6709	4.4336	4.3612
H5	3.6609	4.7898	5.7220	1.3533		2.3860	4.2916	3.9616	2.8993	2.4029	5.3045	5.0264	3.9536	3.5344	4.5673	4.0643	4.8446	5.0533
C6	1.5175	2.4408	3.4160	1.8173	2.3860		2.4776	2.4869	1.1016	1.0998	3.4436	3.4494	2.7540	2.7280	2.7237	2.7594	2.6916	2.6952
C7	1.5120	2.4723	2.7313	3.0648	4.2916	2.4776		2.4764	2.7649	3.4325	1.1005	2.7054	1.1022	2.7599	1.1013	3.4428	3.4429	2.7227
C8	1.5108	2.4709	2.7194	3.2195	3.9616	2.4869	2.4764		3.4365	2.6765	2.7291	1.1003	2.7353	1.1003	3.4461	1.1015	2.7299	3.4419
H9	2.1509	2.6076	3.6396	2.4126	2.8993	1.1016	2.7649	3.4365		1.7848	3.7552	4.2826	3.1838	3.7660	2.5541	3.7225	2.9366	2.3860
H10	2.1521	2.7188	3.7221	2.4062	2.4029	1.0998	3.4325	2.6765	1.7848		4.2840	3.7059	3.7336	2.9861	3.7537	2.4869	2.5042	3.1091
H11	2.1605	2.7303	2.5265	4.0795	5.3045	3.4436	1.1005	2.7291	3.7552	4.2840		2.4929	1.7781	3.1294	1.7831	3.7285	3.7476	3.0807
H12	2.1583	2.7502	2.5375	4.1800	5.0264	3.4494	2.7054	1.1003	4.2826	3.7059	2.4929		3.0522	1.7869	3.7267	1.7811	3.1265	3.7569
H13	2.1683	3.4439	3.7466	2.6194	3.9536	2.7540	1.1022	2.7353	3.1838	3.7336	1.7781	3.0522		2.5595	1.7828	3.7632	4.3050	3.7415
H14	2.1624	3.4379	3.7491	2.7700	3.5344	2.7280	2.7599	1.1003	3.7660	2.9861	3.1294	1.7869	2.5595		3.7682	1.7817	3.7264	4.2992
H15	2.1684	2.7284	3.0925	3.3885	4.5673	2.7237	1.1013	3.4461	2.5541	3.7537	1.7831	3.7267	1.7828	3.7682		4.3015	3.7428	2.5142
H16	2.1627	2.6948	3.0297	3.6709	4.0643	2.7594	3.4428	1.1015	3.7225	2.4869	3.7285	1.7811	3.7632	1.7817	4.3015		2.4872	3.7205
H17	2.1679	1.1014	1.7798	4.4336	4.8446	2.6916	3.4429	2.7299	2.9366	2.5042	3.7476	3.1265	4.3050	3.7264	3.7428	2.4872		1.7840
H18	2.1684	1.1013	1.7809	4.3612	5.0533	2.6952	2.7227	3.4419	2.3860	3.1091	3.0807	3.7569	3.7415	4.2992	2.5142	3.7205	1.7840

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	110.470	C1	C2	H17	111.108
C1	C2	H18	111.155	C1	C6	S4	111.785
C1	C6	H9	109.392	C1	C6	H10	109.594
C1	C7	H11	110.595	C1	C7	H13	111.116
C1	C7	H15	111.172	C1	C8	H12	110.509
C1	C8	H14	110.841	C1	C8	H16	110.787
C2	C1	C6	107.338	C2	C1	C7	109.665
C2	C1	C8	109.635	H3	C2	H17	107.850
H3	C2	H18	107.951	S4	C6	H9	109.018
S4	C6	H10	108.646	H5	S4	C6	96.529
C6	C1	C7	109.734	C6	C1	C8	110.409
C7	C1	C8	110.018	H9	C6	H10	108.338
H11	C7	H13	107.657	H11	C7	H15	108.160
H12	C8	H14	108.583	H12	C8	H16	107.986
H13	C7	H15	108.005	H14	C8	H16	108.037
H17	C2	H18	108.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.048
2	C	-0.335
3	H	0.119
4	S	-0.152
5	H	0.104
6	C	-0.244
7	C	-0.329
8	C	-0.332
9	H	0.140
10	H	0.133
11	H	0.114
12	H	0.115
13	H	0.128
14	H	0.129
15	H	0.120
16	H	0.110
17	H	0.115
18	H	0.114

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

	x	y	z	Total
	0.959	-1.128	-0.158	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.729	2.969	-0.628
y	2.969	-46.645	0.036
z	-0.628	0.036	-49.325

Traceless
	x	y	z
x	-0.744	2.969	-0.628
y	2.969	2.382	0.036
z	-0.628	0.036	-1.637

Polar
3z²-r²	-3.274
x²-y²	-2.084
xy	2.969
xz	-0.628
yz	0.036

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

	x	y	z
x	14.230	0.040	-0.232
y	0.040	11.605	0.051
z	-0.232	0.051	11.149

<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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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