CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-593.914470
Energy at 298.15K	-593.927729
Nuclear repulsion energy	317.200058

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2944	70.89
2	A'	3226	2930	113.74
3	A'	3215	2921	2.05
4	A'	3202	2909	30.22
5	A'	3166	2876	14.05
6	A'	3153	2865	28.23
7	A'	2867	2605	7.35
8	A'	1636	1486	11.51
9	A'	1629	1480	7.31
10	A'	1608	1461	2.05
11	A'	1601	1454	4.11
12	A'	1557	1415	7.27
13	A'	1527	1387	5.29
14	A'	1446	1314	24.13
15	A'	1384	1257	13.69
16	A'	1326	1205	17.74
17	A'	1142	1037	0.44
18	A'	1040	945	0.38
19	A'	1001	910	0.53
20	A'	955	868	6.21
21	A'	822	747	5.43
22	A'	733	666	0.51
23	A'	488	444	2.27
24	A'	419	381	0.29
25	A'	340	309	0.47
26	A'	283	257	0.00
27	A'	215	196	1.48
28	A"	3253	2955	35.25
29	A"	3234	2938	5.44
30	A"	3217	2923	49.25
31	A"	3212	2919	1.89
32	A"	3158	2869	42.36
33	A"	1626	1478	5.74
34	A"	1605	1458	0.01
35	A"	1600	1453	0.13
36	A"	1532	1392	8.33
37	A"	1414	1285	0.68
38	A"	1252	1138	4.22
39	A"	1139	1035	2.15
40	A"	1039	944	0.01
41	A"	1012	919	0.00
42	A"	949	862	2.63
43	A"	441	401	0.00
44	A"	354	322	0.23
45	A"	294	267	0.02
46	A"	235	214	0.73
47	A"	153	139	12.45
48	A"	55	50	15.94

Unscaled Zero Point Vibrational Energy (zpe) 36996.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33611.2 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 HF/6-311G**

A	B	C
0.14479	0.05650	0.05610

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.678	0.417	0.000
C2	1.194	1.866	0.000
H3	2.280	1.884	0.000
S4	-1.689	-1.145	0.000
H5	-2.940	-0.692	0.000
C6	-0.862	0.494	0.000
C7	1.194	-0.297	1.258
C8	1.194	-0.297	-1.258
H9	-1.194	1.033	0.879
H10	-1.194	1.033	-0.879
H11	2.279	-0.270	1.286
H12	2.279	-0.270	-1.286
H13	0.888	-1.337	1.288
H14	0.888	-1.337	-1.288
H15	0.824	0.183	2.160
H16	0.824	0.183	-2.160
H17	0.853	2.407	-0.879
H18	0.853	2.407	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		1.5379	2.1721	2.8355	3.7834	1.5421	1.5357	1.5357	2.1580	2.1580	2.1662	2.1662	2.1861	2.1861	2.1776	2.1776	2.1822	2.1822
C2	1.5379		1.0862	4.1680	4.8605	2.4715	2.5022	2.5022	2.6774	2.6774	2.7196	2.7196	3.4656	3.4656	2.7631	2.7631	1.0868	1.0868
H3	2.1721	1.0862		4.9922	5.8202	3.4356	2.7421	2.7421	3.6832	3.6832	2.5090	2.5090	3.7378	3.7378	3.1110	3.1110	1.7552	1.7552
S4	2.8355	4.1680	4.9922		1.3303	1.8357	3.2572	3.2572	2.3999	2.3999	4.2622	4.2622	2.8866	2.8866	3.5698	3.5698	4.4550	4.4550
H5	3.7834	4.8605	5.8202	1.3303		2.3920	4.3384	4.3384	2.6062	2.6062	5.3917	5.3917	4.0892	4.0892	4.4268	4.4268	4.9757	4.9757
C6	1.5421	2.4715	3.4356	1.8357	2.3920		2.5369	2.5369	1.0828	1.0828	3.4800	3.4800	2.8416	2.8416	2.7581	2.7581	2.7153	2.7153
C7	1.5357	2.5022	2.7421	3.2572	4.3384	2.5369		2.5155	2.7599	3.4695	1.0864	2.7662	1.0844	2.7665	1.0868	3.4711	3.4630	2.7514
C8	1.5357	2.5022	2.7421	3.2572	4.3384	2.5369	2.5155		3.4695	2.7599	2.7662	1.0864	2.7665	1.0844	3.4711	1.0868	2.7514	3.4630
H9	2.1580	2.6774	3.6832	2.3999	2.6062	1.0828	2.7599	3.4695		1.7571	3.7327	4.2958	3.1813	3.8269	2.5377	3.7458	3.0281	2.4657
H10	2.1580	2.6774	3.6832	2.3999	2.6062	1.0828	3.4695	2.7599	1.7571		4.2958	3.7327	3.8269	3.1813	3.7458	2.5377	2.4657	3.0281
H11	2.1662	2.7196	2.5090	4.2622	5.3917	3.4800	1.0864	2.7662	3.7327	4.2958		2.5728	1.7538	3.1146	1.7568	3.7684	3.7267	3.0602
H12	2.1662	2.7196	2.5090	4.2622	5.3917	3.4800	2.7662	1.0864	4.2958	3.7327	2.5728		3.1146	1.7538	3.7684	1.7568	3.0602	3.7267
H13	2.1861	3.4656	3.7378	2.8866	4.0892	2.8416	1.0844	2.7665	3.1813	3.8269	1.7538	3.1146		2.5751	1.7537	3.7683	4.3256	3.7661
H14	2.1861	3.4656	3.7378	2.8866	4.0892	2.8416	2.7665	1.0844	3.8269	3.1813	3.1146	1.7538	2.5751		3.7683	1.7537	3.7661	4.3256
H15	2.1776	2.7631	3.1110	3.5698	4.4268	2.7581	1.0868	3.4711	2.5377	3.7458	1.7568	3.7684	1.7537	3.7683		4.3201	3.7659	2.5664
H16	2.1776	2.7631	3.1110	3.5698	4.4268	2.7581	3.4711	1.0868	3.7458	2.5377	3.7684	1.7568	3.7683	1.7537	4.3201		2.5664	3.7659
H17	2.1822	1.0868	1.7552	4.4550	4.9757	2.7153	3.4630	2.7514	3.0281	2.4657	3.7267	3.0602	4.3256	3.7661	3.7659	2.5664		1.7582
H18	2.1822	1.0868	1.7552	4.4550	4.9757	2.7153	2.7514	3.4630	2.4657	3.0281	3.0602	3.7267	3.7661	4.3256	2.5664	3.7659	1.7582

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	110.557	C1	C2	H17	111.328
C1	C2	H18	111.328	C1	C6	S4	113.882
C1	C6	H9	109.348	C1	C6	H10	109.348
C1	C7	H11	110.228	C1	C7	H13	111.944
C1	C7	H15	111.115	C1	C8	H12	110.228
C1	C8	H14	111.944	C1	C8	H16	111.115
C2	C1	C6	106.725	C2	C1	C7	108.994
C2	C1	C8	108.994	H3	C2	H17	107.749
H3	C2	H18	107.749	S4	C6	H9	107.830
S4	C6	H10	107.830	H5	S4	C6	96.848
C6	C1	C7	111.031	C6	C1	C8	111.031
C7	C1	C8	109.973	H9	C6	H10	108.462
H11	C7	H13	107.778	H11	C7	H15	107.872
H12	C8	H14	107.778	H12	C8	H16	107.872
H13	C7	H15	107.745	H14	C8	H16	107.745
H17	C2	H18	107.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.193
3	H	0.098
4	S	-0.040
5	H	0.047
6	C	-0.278
7	C	-0.183
8	C	-0.183
9	H	0.135
10	H	0.135
11	H	0.092
12	H	0.092
13	H	0.113
14	H	0.113
15	H	0.092
16	H	0.092
17	H	0.093
18	H	0.093

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

	x	y	z	Total
	0.228	1.774	0.000	1.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.305	-2.330	0.000
y	-2.330	-50.507	0.000
z	0.000	0.000	-49.924

Traceless
	x	y	z
x	4.910	-2.330	0.000
y	-2.330	-2.892	0.000
z	0.000	0.000	-2.018

Polar
3z²-r²	-4.035
x²-y²	5.202
xy	-2.330
xz	0.000
yz	0.000

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

	x	y	z
x	11.616	1.141	0.000
y	1.141	10.853	0.000
z	0.000	0.000	9.309

<r²> (average value of r²) Å²

<r²>	245.303
(<r²>)^1/2	15.662

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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