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	-44.253964
Energy at 298.15K	-44.267145
Nuclear repulsion energy	145.996492

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'	3250	2966	83.22
2	A'	3231	2948	139.77
3	A'	3218	2936	4.84
4	A'	3201	2921	33.01
5	A'	3145	2870	21.12
6	A'	3130	2856	39.77
7	A'	2694	2458	28.45
8	A'	1654	1509	15.27
9	A'	1645	1501	9.98
10	A'	1627	1484	0.24
11	A'	1612	1471	5.24
12	A'	1572	1435	10.04
13	A'	1542	1407	10.86
14	A'	1442	1315	26.54
15	A'	1401	1279	17.49
16	A'	1338	1221	20.96
17	A'	1149	1049	0.55
18	A'	1036	945	0.60
19	A'	1004	916	1.79
20	A'	921	841	8.78
21	A'	793	723	10.79
22	A'	714	651	2.42
23	A'	484	442	3.21
24	A'	417	380	0.23
25	A'	332	303	1.08
26	A'	271	248	0.01
27	A'	209	191	2.41
28	A"	3278	2991	34.74
29	A"	3243	2959	8.60
30	A"	3220	2939	67.57
31	A"	3215	2933	0.36
32	A"	3136	2862	58.53
33	A"	1645	1501	7.28
34	A"	1627	1485	0.01
35	A"	1621	1479	0.21
36	A"	1548	1413	13.73
37	A"	1426	1302	2.33
38	A"	1254	1144	2.29
39	A"	1150	1049	1.05
40	A"	1060	967	0.00
41	A"	1027	937	0.01
42	A"	956	872	1.68
43	A"	440	401	0.01
44	A"	350	319	0.22
45	A"	282	258	0.00
46	A"	226	206	0.28
47	A"	140	128	13.01
48	A"	52	48	23.81

Unscaled Zero Point Vibrational Energy (zpe) 36964.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 33729.7 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/CEP-121G

A	B	C
0.14260	0.05486	0.05447

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	0.483	0.000
C2	-1.009	1.663	0.000
H3	-0.480	2.612	0.000
S4	0.211	-2.399	0.000
H5	-0.820	-3.293	0.000
C6	-0.845	-0.818	0.000
C7	0.883	0.573	1.268
C8	0.883	0.573	-1.268
H9	-1.470	-0.857	0.883
H10	-1.470	-0.857	-0.883
H11	1.405	1.527	1.294
H12	1.405	1.527	-1.294
H13	1.626	-0.217	1.297
H14	1.626	-0.217	-1.297
H15	0.280	0.498	2.171
H16	0.280	0.498	-2.171
H17	-1.647	1.637	-0.881
H18	-1.647	1.637	0.881

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5527	2.1829	2.8896	3.8639	1.5511	1.5481	1.5481	2.1761	2.1761	2.1768	2.1768	2.1943	2.1943	2.1887	2.1887	2.1954	2.1954
C2	1.5527		1.0870	4.2413	4.9596	2.4863	2.5249	2.5249	2.7094	2.7094	2.7425	2.7425	3.4867	3.4867	2.7803	2.7803	1.0878	1.0878
H3	2.1829	1.0870		5.0588	5.9152	3.4497	2.7608	2.7608	3.7142	3.7142	2.5308	2.5308	3.7574	3.7574	3.1239	3.1239	1.7579	1.7579
S4	2.8896	4.2413	5.0588		1.3648	1.9014	3.3009	3.3009	2.4466	2.4466	4.3026	4.3026	2.9063	2.9063	3.6207	3.6207	4.5294	4.5294
H5	3.8639	4.9596	5.9152	1.3648		2.4752	4.4113	4.4113	2.6717	2.6717	5.4642	5.4642	4.1387	4.1387	4.5049	4.5049	5.0756	5.0756
C6	1.5511	2.4863	3.4497	1.9014	2.4752		2.5555	2.5555	1.0825	1.0825	3.4979	3.4979	2.8546	2.8546	2.7765	2.7765	2.7284	2.7284
C7	1.5481	2.5249	2.7608	3.3009	4.4113	2.5555		2.5369	2.7807	3.4944	1.0874	2.7833	1.0848	2.7855	1.0879	3.4924	3.4856	2.7715
C8	1.5481	2.5249	2.7608	3.3009	4.4113	2.5555	2.5369		3.4944	2.7807	2.7833	1.0874	2.7855	1.0848	3.4924	1.0879	2.7715	3.4856
H9	2.1761	2.7094	3.7142	2.4466	2.6717	1.0825	2.7807	3.4944		1.7655	3.7576	4.3230	3.1886	3.8403	2.5607	3.7712	3.0590	2.4997
H10	2.1761	2.7094	3.7142	2.4466	2.6717	1.0825	3.4944	2.7807	1.7655		4.3230	3.7576	3.8403	3.1886	3.7712	2.5607	2.4997	3.0590
H11	2.1768	2.7425	2.5308	4.3026	5.4642	3.4979	1.0874	2.7833	3.7576	4.3230		2.5875	1.7573	3.1307	1.7590	3.7852	3.7492	3.0821
H12	2.1768	2.7425	2.5308	4.3026	5.4642	3.4979	2.7833	1.0874	4.3230	3.7576	2.5875		3.1307	1.7573	3.7852	1.7590	3.0821	3.7492
H13	2.1943	3.4867	3.7574	2.9063	4.1387	2.8546	1.0848	2.7855	3.1886	3.8403	1.7573	3.1307		2.5946	1.7564	3.7880	4.3461	3.7840
H14	2.1943	3.4867	3.7574	2.9063	4.1387	2.8546	2.7855	1.0848	3.8403	3.1886	3.1307	1.7573	2.5946		3.7880	1.7564	3.7840	4.3461
H15	2.1887	2.7803	3.1239	3.6207	4.5049	2.7765	1.0879	3.4924	2.5607	3.7712	1.7590	3.7852	1.7564	3.7880		4.3414	3.7841	2.5833
H16	2.1887	2.7803	3.1239	3.6207	4.5049	2.7765	3.4924	1.0879	3.7712	2.5607	3.7852	1.7590	3.7880	1.7564	4.3414		2.5833	3.7841
H17	2.1954	1.0878	1.7579	4.5294	5.0756	2.7284	3.4856	2.7715	3.0590	2.4997	3.7492	3.0821	4.3461	3.7840	3.7841	2.5833		1.7612
H18	2.1954	1.0878	1.7579	4.5294	5.0756	2.7284	2.7715	3.4856	2.4997	3.0590	3.0821	3.7492	3.7840	4.3461	2.5833	3.7841	1.7612

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	110.324	C1	C2	H17	111.275
C1	C2	H18	111.275	C1	C6	S4	113.248
C1	C6	H9	110.165	C1	C6	H10	110.165
C1	C7	H11	110.146	C1	C7	H13	111.692
C1	C7	H15	111.057	C1	C8	H12	110.146
C1	C8	H14	111.692	C1	C8	H16	111.057
C2	C1	C6	106.461	C2	C1	C7	109.032
C2	C1	C8	109.032	H3	C2	H17	107.863
H3	C2	H18	107.863	S4	C6	H9	106.927
S4	C6	H10	106.927	H5	S4	C6	97.180
C6	C1	C7	111.087	C6	C1	C8	111.087
C7	C1	C8	110.039	H9	C6	H10	109.264
H11	C7	H13	107.997	H11	C7	H15	107.930
H12	C8	H14	107.997	H12	C8	H16	107.930
H13	C7	H15	107.880	H14	C8	H16	107.880
H17	C2	H18	108.104

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	0.250
2	C	-0.497
3	H	0.156
4	S	0.041
5	H	0.042
6	C	-0.600
7	C	-0.484
8	C	-0.484
9	H	0.182
10	H	0.182
11	H	0.144
12	H	0.144
13	H	0.171
14	H	0.171
15	H	0.143
16	H	0.143
17	H	0.148
18	H	0.148

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

	x	y	z	Total
	-1.765	1.181	0.000	2.123
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.759	4.639	0.000
y	4.639	-48.794	0.000
z	0.000	0.000	-49.053

Traceless
	x	y	z
x	2.164	4.639	0.000
y	4.639	-0.888	0.000
z	0.000	0.000	-1.277

Polar
3z²-r²	-2.553
x²-y²	2.035
xy	4.639
xz	0.000
yz	0.000

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

	x	y	z
x	10.077	-0.303	0.000
y	-0.303	12.730	0.000
z	0.000	0.000	9.302

<r²> (average value of r²) Å²

<r²>	177.279
(<r²>)^1/2	13.315

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-)