CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-44.375873
Energy at 298.15K	-44.389097
Nuclear repulsion energy	146.819527

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	2950	90.24
2	A'	3248	2935	142.38
3	A'	3237	2924	1.97
4	A'	3219	2908	38.46
5	A'	3184	2876	18.37
6	A'	3169	2863	35.44
7	A'	2854	2578	14.55
8	A'	1649	1490	10.27
9	A'	1642	1484	6.40
10	A'	1621	1465	1.98
11	A'	1615	1459	3.79
12	A'	1571	1419	5.89
13	A'	1541	1392	3.04
14	A'	1451	1311	26.55
15	A'	1387	1253	12.63
16	A'	1328	1200	17.79
17	A'	1145	1034	0.50
18	A'	1040	939	0.56
19	A'	1004	907	0.23
20	A'	960	867	5.35
21	A'	825	746	5.39
22	A'	730	660	0.43
23	A'	484	437	2.59
24	A'	415	375	0.45
25	A'	337	304	0.40
26	A'	280	253	0.01
27	A'	213	192	1.52
28	A"	3274	2958	47.99
29	A"	3258	2943	5.48
30	A"	3239	2926	58.57
31	A"	3234	2922	2.12
32	A"	3175	2868	52.63
33	A"	1640	1481	4.48
34	A"	1618	1462	0.09
35	A"	1614	1458	0.14
36	A"	1546	1397	5.50
37	A"	1416	1279	0.82
38	A"	1252	1131	2.07
39	A"	1141	1031	1.31
40	A"	1042	941	0.00
41	A"	1015	917	0.03
42	A"	948	857	1.45
43	A"	436	394	0.05
44	A"	350	316	0.15
45	A"	291	263	0.00
46	A"	233	211	0.51
47	A"	160	145	12.76
48	A"	62	56	12.84

Unscaled Zero Point Vibrational Energy (zpe) 37178.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 33586.9 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/CEP-121G*

A	B	C
0.14353	0.05601	0.05560

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.473	0.000
C2	-1.019	1.634	0.000
H3	-0.506	2.594	0.000
S4	0.211	-2.367	0.000
H5	-0.803	-3.237	0.000
C6	-0.822	-0.839	0.000
C7	0.879	0.578	1.263
C8	0.879	0.578	-1.263
H9	-1.458	-0.867	0.879
H10	-1.458	-0.867	-0.879
H11	1.384	1.541	1.291
H12	1.384	1.541	-1.291
H13	1.640	-0.195	1.295
H14	1.640	-0.195	-1.295
H15	0.280	0.491	2.168
H16	0.280	0.491	-2.168
H17	-1.659	1.602	-0.880
H18	-1.659	1.602	0.880

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5448	2.1803	2.8476	3.7966	1.5488	1.5425	1.5425	2.1664	2.1664	2.1738	2.1738	2.1940	2.1940	2.1858	2.1858	2.1906	2.1906
C2	1.5448		1.0877	4.1857	4.8766	2.4814	2.5125	2.5125	2.6875	2.6875	2.7299	2.7299	3.4778	3.4778	2.7739	2.7739	1.0882	1.0882
H3	2.1803	1.0877		5.0120	5.8388	3.4475	2.7527	2.7527	3.6954	3.6954	2.5201	2.5201	3.7502	3.7502	3.1210	3.1210	1.7565	1.7565
S4	2.8476	4.1857	5.0120		1.3369	1.8442	3.2733	3.2733	2.4092	2.4092	4.2798	4.2798	2.9041	2.9041	3.5871	3.5871	4.4741	4.4741
H5	3.7966	4.8766	5.8388	1.3369		2.3984	4.3573	4.3573	2.6111	2.6111	5.4121	5.4121	4.1112	4.1112	4.4465	4.4465	4.9925	4.9925
C6	1.5488	2.4814	3.4475	1.8442	2.3984		2.5495	2.5495	1.0846	1.0846	3.4935	3.4935	2.8558	2.8558	2.7718	2.7718	2.7261	2.7261
C7	1.5425	2.5125	2.7527	3.2733	4.3573	2.5495		2.5263	2.7743	3.4838	1.0879	2.7765	1.0858	2.7788	1.0883	3.4838	3.4755	2.7629
C8	1.5425	2.5125	2.7527	3.2733	4.3573	2.5495	2.5263		3.4838	2.7743	2.7765	1.0879	2.7788	1.0858	3.4838	1.0883	2.7629	3.4755
H9	2.1664	2.6875	3.6954	2.4092	2.6111	1.0846	2.7743	3.4838		1.7575	3.7481	4.3113	3.1969	3.8434	2.5543	3.7608	3.0380	2.4773
H10	2.1664	2.6875	3.6954	2.4092	2.6111	1.0846	3.4838	2.7743	1.7575		4.3113	3.7481	3.8434	3.1969	3.7608	2.5543	2.4773	3.0380
H11	2.1738	2.7299	2.5201	4.2798	5.4121	3.4935	1.0879	2.7765	3.7481	4.3113		2.5829	1.7553	3.1258	1.7581	3.7800	3.7387	3.0713
H12	2.1738	2.7299	2.5201	4.2798	5.4121	3.4935	2.7765	1.0879	4.3113	3.7481	2.5829		3.1258	1.7553	3.7800	1.7581	3.0713	3.7387
H13	2.1940	3.4778	3.7502	2.9041	4.1112	2.8558	1.0858	2.7788	3.1969	3.8434	1.7553	3.1258		2.5899	1.7554	3.7828	4.3406	3.7793
H14	2.1940	3.4778	3.7502	2.9041	4.1112	2.8558	2.7788	1.0858	3.8434	3.1969	3.1258	1.7553	2.5899		3.7828	1.7554	3.7793	4.3406
H15	2.1858	2.7739	3.1210	3.5871	4.4465	2.7718	1.0883	3.4838	2.5543	3.7608	1.7581	3.7800	1.7554	3.7828		4.3353	3.7789	2.5792
H16	2.1858	2.7739	3.1210	3.5871	4.4465	2.7718	3.4838	1.0883	3.7608	2.5543	3.7800	1.7581	3.7828	1.7554	4.3353		2.5792	3.7789
H17	2.1906	1.0882	1.7565	4.4741	4.9925	2.7261	3.4755	2.7629	3.0380	2.4773	3.7387	3.0713	4.3406	3.7793	3.7789	2.5792		1.7595
H18	2.1906	1.0882	1.7565	4.4741	4.9925	2.7261	2.7629	3.4755	2.4773	3.0380	3.0713	3.7387	3.7793	4.3406	2.5792	3.7789	1.7595

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	110.629	C1	C2	H17	111.423
C1	C2	H18	111.423	C1	C6	S4	113.843
C1	C6	H9	109.442	C1	C6	H10	109.442
C1	C7	H11	110.267	C1	C7	H13	112.015
C1	C7	H15	111.195	C1	C8	H12	110.267
C1	C8	H14	112.015	C1	C8	H16	111.195
C2	C1	C6	106.660	C2	C1	C7	108.941
C2	C1	C8	108.941	H3	C2	H17	107.654
H3	C2	H18	107.654	S4	C6	H9	107.861
S4	C6	H10	107.861	H5	S4	C6	96.567
C6	C1	C7	111.123	C6	C1	C8	111.123
C7	C1	C8	109.952	H9	C6	H10	108.236
H11	C7	H13	107.716	H11	C7	H15	107.781
H12	C8	H14	107.716	H12	C8	H16	107.781
H13	C7	H15	107.695	H14	C8	H16	107.695
H17	C2	H18	107.888

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.234
2	C	-0.572
3	H	0.176
4	S	-0.167
5	H	0.115
6	C	-0.415
7	C	-0.561
8	C	-0.561
9	H	0.188
10	H	0.188
11	H	0.165
12	H	0.165
13	H	0.188
14	H	0.188
15	H	0.166
16	H	0.166
17	H	0.169
18	H	0.169

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

	x	y	z	Total
	-1.462	0.998	0.000	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.345	3.990	0.000
y	3.990	-48.022	0.000
z	0.000	0.000	-48.895

Traceless
	x	y	z
x	2.114	3.990	0.000
y	3.990	-0.402	0.000
z	0.000	0.000	-1.712

Polar
3z²-r²	-3.424
x²-y²	1.677
xy	3.990
xz	0.000
yz	0.000

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

	x	y	z
x	10.152	-0.274	0.000
y	-0.274	12.461	0.000
z	0.000	0.000	9.691

<r²> (average value of r²) Å²

<r²>	174.931
(<r²>)^1/2	13.226

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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