CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-593.738840
Energy at 298.15K	-593.752014
Nuclear repulsion energy	314.788914

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	2969	80.26
2	A'	3279	2953	139.18
3	A'	3268	2942	6.20
4	A'	3257	2933	31.41
5	A'	3199	2880	23.80
6	A'	3185	2868	46.42
7	A'	2670	2404	36.80
8	A'	1664	1499	23.32
9	A'	1656	1491	14.33
10	A'	1639	1476	0.59
11	A'	1626	1464	4.64
12	A'	1585	1427	11.45
13	A'	1556	1401	12.94
14	A'	1460	1314	21.01
15	A'	1412	1271	18.14
16	A'	1350	1216	15.24
17	A'	1159	1044	0.75
18	A'	1047	942	0.21
19	A'	1013	912	1.91
20	A'	936	843	11.62
21	A'	793	714	9.32
22	A'	718	646	2.31
23	A'	490	442	2.65
24	A'	421	379	0.16
25	A'	335	301	1.24
26	A'	276	249	0.02
27	A'	215	193	2.40
28	A"	3327	2995	35.61
29	A"	3291	2963	7.27
30	A"	3269	2944	68.63
31	A"	3264	2939	0.91
32	A"	3191	2873	66.35
33	A"	1656	1491	11.46
34	A"	1639	1476	0.01
35	A"	1632	1470	0.32
36	A"	1561	1406	16.04
37	A"	1440	1296	2.84
38	A"	1266	1140	2.56
39	A"	1160	1045	0.81
40	A"	1071	965	0.01
41	A"	1034	931	0.13
42	A"	965	869	2.15
43	A"	446	402	0.05
44	A"	355	320	0.15
45	A"	287	258	0.00
46	A"	230	207	0.26
47	A"	139	125	11.37
48	A"	56	51	23.93

Unscaled Zero Point Vibrational Energy (zpe) 37393.0 cm^-1
Scaled (by 0.9004) 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 HF/SDD

A	B	C
0.14366	0.05541	0.05504

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.806	0.000
C2	-0.948	2.030	0.000
H3	-0.374	2.951	0.000
S4	0.088	-2.063	0.000
H5	-0.960	-2.918	0.000
C6	-0.900	-0.451	0.000
C7	0.884	0.856	1.264
C8	0.884	0.856	-1.264
H9	-1.526	-0.458	0.880
H10	-1.526	-0.458	-0.880
H11	1.448	1.782	1.288
H12	1.448	1.782	-1.288
H13	1.588	0.034	1.294
H14	1.588	0.034	-1.294
H15	0.279	0.809	2.165
H16	0.279	0.809	-2.165
H17	-1.585	2.034	-0.879
H18	-1.585	2.034	0.879

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5477	2.1771	2.8705	3.8459	1.5455	1.5433	1.5433	2.1677	2.1677	2.1701	2.1701	2.1889	2.1889	2.1826	2.1826	2.1892	2.1892
C2	1.5477		1.0848	4.2218	4.9480	2.4807	2.5161	2.5161	2.7011	2.7011	2.7314	2.7314	3.4765	3.4765	2.7714	2.7714	1.0856	1.0856
H3	2.1771	1.0848		5.0351	5.8980	3.4415	2.7513	2.7513	3.7036	3.7036	2.5192	2.5192	3.7459	3.7459	3.1143	3.1143	1.7543	1.7543
S4	2.8705	4.2218	5.0351		1.3520	1.8910	3.2791	3.2791	2.4401	2.4401	4.2775	4.2775	2.8849	2.8849	3.6017	3.6017	4.5120	4.5120
H5	3.8459	4.9480	5.8980	1.3520		2.4685	4.3863	4.3863	2.6737	2.6737	5.4361	5.4361	4.1085	4.1085	4.4848	4.4848	5.0685	5.0685
C6	1.5455	2.4807	3.4415	1.8910	2.4685		2.5468	2.5468	1.0798	1.0798	3.4868	3.4868	2.8457	2.8457	2.7681	2.7681	2.7231	2.7231
C7	1.5433	2.5161	2.7513	3.2791	4.3863	2.5468		2.5284	2.7709	3.4826	1.0851	2.7730	1.0826	2.7772	1.0856	3.4820	3.4750	2.7625
C8	1.5433	2.5161	2.7513	3.2791	4.3863	2.5468	2.5284		3.4826	2.7709	2.7730	1.0851	2.7772	1.0826	3.4820	1.0856	2.7625	3.4750
H9	2.1677	2.7011	3.7036	2.4401	2.6737	1.0798	2.7709	3.4826		1.7601	3.7454	4.3083	3.1792	3.8290	2.5519	3.7593	3.0508	2.4927
H10	2.1677	2.7011	3.7036	2.4401	2.6737	1.0798	3.4826	2.7709	1.7601		4.3083	3.7454	3.8290	3.1792	3.7593	2.5519	2.4927	3.0508
H11	2.1701	2.7314	2.5192	4.2775	5.4361	3.4868	1.0851	2.7730	3.7454	4.3083		2.5757	1.7538	3.1208	1.7557	3.7727	3.7361	3.0710
H12	2.1701	2.7314	2.5192	4.2775	5.4361	3.4868	2.7730	1.0851	4.3083	3.7454	2.5757		3.1208	1.7538	3.7727	1.7557	3.0710	3.7361
H13	2.1889	3.4765	3.7459	2.8849	4.1085	2.8457	1.0826	2.7772	3.1792	3.8290	1.7538	3.1208		2.5870	1.7529	3.7779	4.3345	3.7736
H14	2.1889	3.4765	3.7459	2.8849	4.1085	2.8457	2.7772	1.0826	3.8290	3.1792	3.1208	1.7538	2.5870		3.7779	1.7529	3.7736	4.3345
H15	2.1826	2.7714	3.1143	3.6017	4.4848	2.7681	1.0856	3.4820	2.5519	3.7593	1.7557	3.7727	1.7529	3.7779		4.3293	3.7734	2.5746
H16	2.1826	2.7714	3.1143	3.6017	4.4848	2.7681	3.4820	1.0856	3.7593	2.5519	3.7727	1.7557	3.7779	1.7529	4.3293		2.5746	3.7734
H17	2.1892	1.0856	1.7543	4.5120	5.0685	2.7231	3.4750	2.7625	3.0508	2.4927	3.7361	3.0710	4.3345	3.7736	3.7734	2.5746		1.7578
H18	2.1892	1.0856	1.7543	4.5120	5.0685	2.7231	2.7625	3.4750	2.4927	3.0508	3.0710	3.7361	3.7736	4.3345	2.5746	3.7734	1.7578

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	110.345	C1	C2	H17	111.259
C1	C2	H18	111.259	C1	C6	S4	112.913
C1	C6	H9	110.049	C1	C6	H10	110.049
C1	C7	H11	110.079	C1	C7	H13	111.732
C1	C7	H15	111.043	C1	C8	H12	110.079
C1	C8	H14	111.732	C1	C8	H16	111.043
C2	C1	C6	106.640	C2	C1	C7	108.975
C2	C1	C8	108.975	H3	C2	H17	107.861
H3	C2	H18	107.861	S4	C6	H9	107.268
S4	C6	H10	107.268	H5	S4	C6	97.752
C6	C1	C7	111.079	C6	C1	C8	111.079
C7	C1	C8	109.994	H9	C6	H10	109.173
H11	C7	H13	108.003	H11	C7	H15	107.958
H12	C8	H14	108.003	H12	C8	H16	107.958
H13	C7	H15	107.890	H14	C8	H16	107.890
H17	C2	H18	108.118

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.263
2	C	-0.581
3	H	0.183
4	S	-0.067
5	H	0.074
6	C	-0.609
7	C	-0.572
8	C	-0.572
9	H	0.222
10	H	0.222
11	H	0.172
12	H	0.172
13	H	0.200
14	H	0.200
15	H	0.171
16	H	0.171
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	-1.674	1.226	0.000	2.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.173	3.770	0.000
y	3.770	-49.074	0.000
z	0.000	0.000	-49.610

Traceless
	x	y	z
x	2.169	3.770	0.000
y	3.770	-0.682	0.000
z	0.000	0.000	-1.486

Polar
3z²-r²	-2.972
x²-y²	1.901
xy	3.770
xz	0.000
yz	0.000

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

	x	y	z
x	9.297	-0.204	0.000
y	-0.204	11.792	0.000
z	0.000	0.000	8.096

<r²> (average value of r²) Å²

<r²>	248.861
(<r²>)^1/2	15.775

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

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