CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-595.784404
Energy at 298.15K	-595.796867
HF Energy	-595.784404
Nuclear repulsion energy	312.698446

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3017	53.52
2	A'	3030	3005	81.16
3	A'	3022	2997	0.71
4	A'	2982	2958	27.40
5	A'	2970	2946	15.24
6	A'	2959	2935	24.50
7	A'	2587	2566	30.35
8	A'	1507	1495	8.95
9	A'	1500	1488	6.55
10	A'	1480	1468	0.03
11	A'	1465	1453	3.66
12	A'	1420	1409	4.64
13	A'	1386	1375	2.84
14	A'	1290	1279	28.01
15	A'	1241	1231	12.29
16	A'	1192	1183	14.99
17	A'	1032	1023	0.19
18	A'	934	926	0.95
19	A'	901	894	1.09
20	A'	843	836	5.54
21	A'	724	718	5.61
22	A'	664	658	0.82
23	A'	437	434	1.96
24	A'	380	377	0.14
25	A'	302	299	0.53
26	A'	245	243	0.02
27	A'	194	192	1.78
28	A"	3037	3013	16.47
29	A"	3032	3007	39.14
30	A"	3023	2998	15.40
31	A"	3020	2996	3.60
32	A"	2964	2940	34.49
33	A"	1498	1486	4.05
34	A"	1478	1466	0.04
35	A"	1474	1462	0.19
36	A"	1392	1381	4.46
37	A"	1274	1264	1.62
38	A"	1129	1120	3.32
39	A"	1030	1021	1.05
40	A"	947	940	0.00
41	A"	918	910	0.00
42	A"	856	849	1.87
43	A"	402	399	0.00
44	A"	320	317	0.11
45	A"	261	259	0.02
46	A"	207	206	0.14
47	A"	141	140	7.59
48	A"	41	41	12.67

Unscaled Zero Point Vibrational Energy (zpe) 34083.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 33807.8 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 BLYP/6-31G*

A	B	C
0.14123	0.05495	0.05455

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.686	0.424	0.000
C2	1.207	1.891	0.000
H3	2.310	1.910	0.000
S4	-1.708	-1.167	0.000
H5	-2.981	-0.685	0.000
C6	-0.872	0.503	0.000
C7	1.207	-0.299	1.273
C8	1.207	-0.299	-1.273
H9	-1.206	1.058	0.892
H10	-1.206	1.058	-0.892
H11	2.310	-0.281	1.302
H12	2.310	-0.281	-1.302
H13	0.888	-1.353	1.306
H14	0.888	-1.353	-1.306
H15	0.839	0.191	2.190
H16	0.839	0.191	-2.190
H17	0.863	2.443	-0.892
H18	0.863	2.443	0.892

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5568	2.2010	2.8742	3.8305	1.5600	1.5542	1.5542	2.1852	2.1852	2.1978	2.1978	2.2149	2.2149	2.2082	2.2082	2.2141	2.2141
C2	1.5568		1.1030	4.2247	4.9165	2.5000	2.5335	2.5335	2.7039	2.7039	2.7627	2.7627	3.5118	3.5118	2.7974	2.7974	1.1036	1.1036
H3	2.2010	1.1030		5.0604	5.8924	3.4791	2.7780	2.7780	3.7257	3.7257	2.5491	2.5491	3.7915	3.7915	3.1494	3.1494	1.7811	1.7811
S4	2.8742	4.2247	5.0604		1.3611	1.8674	3.2969	3.2969	2.4489	2.4489	4.3150	4.3150	2.9116	2.9116	3.6228	3.6228	4.5207	4.5207
H5	3.8305	4.9165	5.8924	1.3611		2.4200	4.3937	4.3937	2.6423	2.6423	5.4631	5.4631	4.1371	4.1371	4.4889	4.4889	5.0352	5.0352
C6	1.5600	2.5000	3.4791	1.8674	2.4200		2.5666	2.5666	1.1020	1.1020	3.5264	3.5264	2.8720	2.8720	2.7968	2.7968	2.7514	2.7514
C7	1.5542	2.5335	2.7780	3.2969	4.3937	2.5666		2.5460	2.7945	3.5142	1.1032	2.8012	1.1015	2.8045	1.1035	3.5173	3.5106	2.7899
C8	1.5542	2.5335	2.7780	3.2969	4.3937	2.5666	2.5460		3.5142	2.7945	2.8012	1.1032	2.8045	1.1015	3.5173	1.1035	2.7899	3.5106
H9	2.1852	2.7039	3.7257	2.4489	2.6423	1.1020	2.7945	3.5142		1.7835	3.7844	4.3550	3.2198	3.8764	2.5726	3.7989	3.0628	2.4899
H10	2.1852	2.7039	3.7257	2.4489	2.6423	1.1020	3.5142	2.7945	1.7835		4.3550	3.7844	3.8764	3.2198	3.7989	2.5726	2.4899	3.0628
H11	2.1978	2.7627	2.5491	4.3150	5.4631	3.5264	1.1032	2.8012	3.7844	4.3550		2.6040	1.7805	3.1581	1.7824	3.8190	3.7854	3.1120
H12	2.1978	2.7627	2.5491	4.3150	5.4631	3.5264	2.8012	1.1032	4.3550	3.7844	2.6040		3.1581	1.7805	3.8190	1.7824	3.1120	3.7854
H13	2.2149	3.5118	3.7915	2.9116	4.1371	2.8720	1.1015	2.8045	3.2198	3.8764	1.7805	3.1581		2.6126	1.7796	3.8227	4.3865	3.8186
H14	2.2149	3.5118	3.7915	2.9116	4.1371	2.8720	2.8045	1.1015	3.8764	3.2198	3.1581	1.7805	2.6126		3.8227	1.7796	3.8186	4.3865
H15	2.2082	2.7974	3.1494	3.6228	4.4889	2.7968	1.1035	3.5173	2.5726	3.7989	1.7824	3.8190	1.7796	3.8227		4.3809	3.8176	2.6000
H16	2.2082	2.7974	3.1494	3.6228	4.4889	2.7968	3.5173	1.1035	3.7989	2.5726	3.8190	1.7824	3.8227	1.7796	4.3809		2.6000	3.8176
H17	2.2141	1.1036	1.7811	4.5207	5.0352	2.7514	3.5106	2.7899	3.0628	2.4899	3.7854	3.1120	4.3865	3.8186	3.8176	2.6000		1.7836
H18	2.2141	1.1036	1.7811	4.5207	5.0352	2.7514	2.7899	3.5106	2.4899	3.0628	3.1120	3.7854	3.8186	4.3865	2.6000	3.8176	1.7836

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.529	C1	C2	H17	111.521
C1	C2	H18	111.521	C1	C6	S4	113.685
C1	C6	H9	109.138	C1	C6	H10	109.138
C1	C7	H11	110.443	C1	C7	H13	111.892
C1	C7	H15	111.242	C1	C8	H12	110.443
C1	C8	H14	111.892	C1	C8	H16	111.242
C2	C1	C6	106.662	C2	C1	C7	109.051
C2	C1	C8	109.051	H3	C2	H17	107.636
H3	C2	H18	107.636	S4	C6	H9	108.348
S4	C6	H10	108.348	H5	S4	C6	95.835
C6	C1	C7	111.004	C6	C1	C8	111.004
C7	C1	C8	109.979	H9	C6	H10	108.035
H11	C7	H13	107.717	H11	C7	H15	107.747
H12	C8	H14	107.717	H12	C8	H16	107.747
H13	C7	H15	107.624	H14	C8	H16	107.624
H17	C2	H18	107.819

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.133
2	C	-0.409
3	H	0.132
4	S	-0.103
5	H	0.082
6	C	-0.364
7	C	-0.410
8	C	-0.410
9	H	0.150
10	H	0.150
11	H	0.125
12	H	0.125
13	H	0.149
14	H	0.149
15	H	0.125
16	H	0.125
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	0.211	1.688	0.000	1.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.535	-2.171	0.000
y	-2.171	-49.471	0.000
z	0.000	0.000	-48.969

Traceless
	x	y	z
x	4.685	-2.171	0.000
y	-2.171	-2.719	0.000
z	0.000	0.000	-1.966

Polar
3z²-r²	-3.932
x²-y²	4.936
xy	-2.171
xz	0.000
yz	0.000

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

	x	y	z
x	11.725	1.217	0.000
y	1.217	10.694	0.000
z	0.000	0.000	9.314

<r²> (average value of r²) Å²

<r²>	250.676
(<r²>)^1/2	15.833

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

using model chemistry: BLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: BLYP/6-31G*

States and conformations

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