CCCBDB calculation results Page

using model chemistry: LSDA/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-593.845723
Energy at 298.15K	-593.836037
Nuclear repulsion energy	320.203697

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3026	13.62
2	A	3054	3019	31.29
3	A	3051	3016	9.76
4	A	3050	3015	18.40
5	A	3047	3013	19.70
6	A	3045	3010	10.12
7	A	3044	3010	1.57
8	A	2977	2944	20.28
9	A	2964	2931	12.20
10	A	2960	2926	18.49
11	A	2958	2924	21.85
12	A	2631	2602	1.14
13	A	1424	1408	15.96
14	A	1415	1399	11.66
15	A	1408	1392	6.52
16	A	1385	1370	0.38
17	A	1382	1366	0.18
18	A	1376	1360	0.95
19	A	1371	1356	2.69
20	A	1338	1323	20.85
21	A	1320	1305	27.14
22	A	1312	1297	21.68
23	A	1257	1243	1.51
24	A	1252	1237	3.88
25	A	1245	1230	5.76
26	A	1171	1157	13.37
27	A	1090	1078	1.42
28	A	1004	992	0.51
29	A	992	981	0.18
30	A	940	930	5.30
31	A	923	912	1.54
32	A	921	911	0.75
33	A	907	897	0.23
34	A	871	861	5.64
35	A	821	811	3.34
36	A	779	771	4.55
37	A	714	706	0.20
38	A	449	444	0.83
39	A	398	394	0.05
40	A	385	381	0.28
41	A	325	322	0.13
42	A	314	310	0.36
43	A	274	271	0.03
44	A	262	259	0.28
45	A	215	213	0.02
46	A	203	201	1.03
47	A	122	121	5.70
48	A	98	97	10.09

Unscaled Zero Point Vibrational Energy (zpe) 33751.4 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 33370.0 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/aug-cc-pVDZ

A	B	C
0.14763	0.05863	0.05833

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	0.003	0.007
C2	2.010	-0.768	-0.448
H3	2.933	-0.214	-0.189
S4	-1.988	0.070	-0.015
H5	-2.772	-1.034	0.148
C6	-0.434	-0.830	-0.361
C7	0.732	1.340	-0.707
C8	0.848	0.218	1.506
H9	-0.395	-1.081	-1.440
H10	-0.429	-1.771	0.222
H11	1.640	1.934	-0.486
H12	1.731	0.830	1.774
H13	-0.147	1.935	-0.384
H14	-0.061	0.734	1.870
H15	0.667	1.204	-1.804
H16	0.928	-0.750	2.041
H17	2.062	-1.761	0.040
H18	2.002	-0.923	-1.546

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5169	2.1677	2.7747	3.7077	1.5217	1.5167	1.5155	2.1595	2.1603	2.1687	2.1678	2.1806	2.1725	2.1770	2.1731	2.1776	2.1791
C2	1.5169		1.1076	4.1083	4.8261	2.4463	2.4784	2.4782	2.6205	2.7215	2.7274	2.7514	3.4582	3.4524	2.7438	2.7144	1.1083	1.1082
H3	2.1677	1.1076		4.9330	5.7735	3.4275	2.7438	2.7216	3.6604	3.7285	2.5249	2.5275	3.7604	3.7554	3.1233	3.0463	1.7909	1.7919
S4	2.7747	4.1083	4.9330		1.3638	1.8296	3.0804	3.2219	2.4281	2.4243	4.1057	4.1961	2.6464	2.7756	3.3970	3.6612	4.4455	4.3880
H5	3.7077	4.8261	5.7735	1.3638		2.4012	4.3172	4.0640	2.8581	2.4567	5.3545	5.1373	3.9983	3.6656	4.5435	4.1658	4.8891	5.0665
C6	1.5217	2.4463	3.4275	1.8296	2.4012		2.4872	2.4955	1.1084	1.1068	3.4577	3.4641	2.7797	2.7495	2.7262	2.7623	2.6937	2.7104
C7	1.5167	2.4784	2.7438	3.0804	4.3172	2.4872		2.4838	2.7695	3.4477	1.1074	2.7221	1.1088	2.7629	1.1082	3.4576	3.4559	2.7270
C8	1.5155	2.4782	2.7216	3.2219	4.0640	2.4955	2.4838		3.4515	2.6899	2.7460	1.1072	2.7409	1.1071	3.4592	1.1084	2.7458	3.4563
H9	2.1595	2.6205	3.6604	2.4281	2.8581	1.1084	2.7695	3.4515		1.7994	3.7610	4.3014	3.2051	3.7893	2.5463	3.7385	2.9477	2.4051
H10	2.1603	2.7215	3.7285	2.4243	2.4567	1.1068	3.4477	2.6899	1.7994		4.3021	3.7203	3.7654	3.0205	3.7625	2.4887	2.4978	3.1236
H11	2.1687	2.7274	2.5249	4.1057	5.3545	3.4577	1.1074	2.7460	3.7610	4.3021		2.5163	1.7892	3.1436	1.7941	3.7543	3.7565	3.0686
H12	2.1678	2.7514	2.5275	4.1961	5.1373	3.4641	2.7221	1.1072	4.3014	3.7203	2.5163		3.0663	1.7972	3.7517	1.7925	3.1358	3.7638
H13	2.1806	3.4582	3.7604	2.6464	3.9983	2.7797	1.1088	2.7409	3.2051	3.7654	1.7892	3.0663		2.5554	1.7928	3.7742	4.3265	3.7591
H14	2.1725	3.4524	3.7554	2.7756	3.6656	2.7495	2.7629	1.1071	3.7893	3.0205	3.1436	1.7972	2.5554		3.7751	1.7916	3.7525	4.3205
H15	2.1770	2.7438	3.1233	3.3970	4.5435	2.7262	1.1082	3.4592	2.5463	3.7625	1.7941	3.7517	1.7928	3.7751		4.3211	3.7600	2.5239
H16	2.1731	2.7144	3.0463	3.6612	4.1658	2.7623	3.4576	1.1084	3.7385	2.4887	3.7543	1.7925	3.7742	1.7916	4.3211		2.5124	3.7480
H17	2.1776	1.1083	1.7909	4.4455	4.8891	2.6937	3.4559	2.7458	2.9477	2.4978	3.7565	3.1358	4.3265	3.7525	3.7600	2.5124		1.7948
H18	2.1791	1.1082	1.7919	4.3880	5.0665	2.7104	2.7270	3.4563	2.4051	3.1236	3.0686	3.7638	3.7591	4.3205	2.5239	3.7480	1.7948

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	110.395	C1	C2	H17	111.137
C1	C2	H18	111.267	C1	C6	S4	111.445
C1	C6	H9	109.381	C1	C6	H10	109.537
C1	C7	H11	110.502	C1	C7	H13	111.357
C1	C7	H15	111.106	C1	C8	H12	110.519
C1	C8	H14	110.904	C1	C8	H16	110.871
C2	C1	C6	107.232	C2	C1	C7	109.563
C2	C1	C8	109.619	H3	C2	H17	107.838
H3	C2	H18	107.936	S4	C6	H9	108.987
S4	C6	H10	108.795	H5	S4	C6	96.425
C6	C1	C7	109.885	C6	C1	C8	110.498
C7	C1	C8	109.997	H9	C6	H10	108.647
H11	C7	H13	107.672	H11	C7	H15	108.141
H12	C8	H14	108.512	H12	C8	H16	108.001
H13	C7	H15	107.924	H14	C8	H16	107.929
H17	C2	H18	108.135

Electronic energy levels

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

Number	Element	Mulliken
1	C	-3.514
2	C	1.484
3	H	-0.170
4	S	0.292
5	H	-0.054
6	C	1.086
7	C	1.512
8	C	1.513
9	H	-0.353
10	H	-0.431
11	H	-0.174
12	H	-0.157
13	H	-0.225
14	H	-0.164
15	H	-0.136
16	H	-0.178
17	H	-0.144
18	H	-0.187

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

	x	y	z	Total
	1.013	-1.128	-0.104	1.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.079	2.896	-0.629
y	2.896	-46.996	-0.048
z	-0.629	-0.048	-49.821

Traceless
	x	y	z
x	-0.671	2.896	-0.629
y	2.896	2.454	-0.048
z	-0.629	-0.048	-1.784

Polar
3z²-r²	-3.567
x²-y²	-2.083
xy	2.896
xz	-0.629
yz	-0.048

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

	x	y	z
x	15.239	-0.028	-0.123
y	-0.028	12.428	-0.001
z	-0.123	-0.001	12.390

<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/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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