CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-44.770822
Energy at 298.15K	-44.783396
HF Energy	-44.250276
Nuclear repulsion energy	144.551785

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 MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3001	66.91
2	A'	3060	2987	102.83
3	A'	3052	2978	1.68
4	A'	2992	2920	33.17
5	A'	2957	2886	16.99
6	A'	2946	2875	35.30
7	A'	2515	2454	31.24
8	A'	1539	1502	16.46
9	A'	1529	1493	9.11
10	A'	1511	1474	0.21
11	A'	1488	1452	2.68
12	A'	1458	1423	10.13
13	A'	1430	1395	12.26
14	A'	1347	1315	24.83
15	A'	1301	1270	8.06
16	A'	1244	1214	13.18
17	A'	1064	1038	0.45
18	A'	961	938	1.60
19	A'	939	916	1.38
20	A'	842	822	4.89
21	A'	743	725	4.48
22	A'	675	658	0.19
23	A'	442	431	2.12
24	A'	382	372	0.41
25	A'	310	302	0.36
26	A'	238	232	0.09
27	A'	195	190	1.71
28	A"	3079	3005	40.53
29	A"	3069	2996	3.78
30	A"	3053	2980	43.47
31	A"	3049	2976	0.13
32	A"	2952	2881	47.82
33	A"	1529	1492	7.40
34	A"	1511	1475	0.00
35	A"	1503	1467	0.24
36	A"	1435	1401	14.07
37	A"	1320	1289	1.33
38	A"	1157	1129	2.20
39	A"	1063	1037	1.88
40	A"	969	946	0.00
41	A"	950	927	0.00
42	A"	899	878	1.67
43	A"	401	392	0.02
44	A"	330	322	0.11
45	A"	247	241	0.00
46	A"	189	184	0.66
47	A"	127	124	17.75
48	A"	23	23	12.27

Unscaled Zero Point Vibrational Energy (zpe) 34542.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 33713.6 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 MP2/CEP-121G

A	B	C
0.13982	0.05425	0.05393

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.485	0.000
C2	-0.993	1.699	0.000
H3	-0.427	2.648	0.000
S4	0.207	-2.406	0.000
H5	-0.866	-3.289	0.000
C6	-0.875	-0.810	0.000
C7	0.892	0.554	1.283
C8	0.892	0.554	-1.283
H9	-1.506	-0.835	0.905
H10	-1.506	-0.835	-0.905
H11	1.437	1.515	1.311
H12	1.437	1.515	-1.311
H13	1.630	-0.265	1.305
H14	1.630	-0.265	-1.305
H15	0.270	0.481	2.193
H16	0.270	0.481	-2.193
H17	-1.638	1.680	-0.897
H18	-1.638	1.680	0.897

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5685	2.2050	2.8983	3.8715	1.5632	1.5643	1.5643	2.1969	2.1969	2.2011	2.2011	2.2187	2.2187	2.2099	2.2099	2.2178	2.2178
C2	1.5685		1.1048	4.2769	4.9892	2.5121	2.5516	2.5516	2.7388	2.7388	2.7672	2.7672	3.5272	3.5272	2.8087	2.8087	1.1054	1.1054
H3	2.2050	1.1048		5.0938	5.9527	3.4872	2.7877	2.7877	3.7564	3.7564	2.5451	2.5451	3.7975	3.7975	3.1612	3.1612	1.7910	1.7910
S4	2.8983	4.2769	5.0938		1.3891	1.9282	3.2984	3.2984	2.4941	2.4941	4.3137	4.3137	2.8834	2.8834	3.6261	3.6261	4.5727	4.5727
H5	3.8715	4.9892	5.9527	1.3891		2.4783	4.4164	4.4164	2.6925	2.6925	5.4862	5.4862	4.1325	4.1325	4.5065	4.5065	5.1080	5.1080
C6	1.5632	2.5121	3.4872	1.9282	2.4783		2.5754	2.5754	1.1029	1.1029	3.5318	3.5318	2.8773	2.8773	2.7908	2.7908	2.7551	2.7551
C7	1.5643	2.5516	2.7877	3.2984	4.4164	2.5754		2.5657	2.7969	3.5306	1.1050	2.8189	1.1027	2.8128	1.1056	3.5323	3.5250	2.7967
C8	1.5643	2.5516	2.7877	3.2984	4.4164	2.5754	2.5657		3.5306	2.7969	2.8189	1.1050	2.8128	1.1027	3.5323	1.1056	2.7967	3.5250
H9	2.1969	2.7388	3.7564	2.4941	2.6925	1.1029	2.7969	3.5306		1.8094	3.7877	4.3692	3.2124	3.8783	2.5578	3.8052	3.0968	2.5186
H10	2.1969	2.7388	3.7564	2.4941	2.6925	1.1029	3.5306	2.7969	1.8094		4.3692	3.7877	3.8783	3.2124	3.8052	2.5578	2.5186	3.0968
H11	2.2011	2.7672	2.5451	4.3137	5.4862	3.5318	1.1050	2.8189	3.7877	4.3692		2.6212	1.7905	3.1696	1.7923	3.8355	3.7896	3.1076
H12	2.2011	2.7672	2.5451	4.3137	5.4862	3.5318	2.8189	1.1050	4.3692	3.7877	2.6212		3.1696	1.7905	3.8355	1.7923	3.1076	3.7896
H13	2.2187	3.5272	3.7975	2.8834	4.1325	2.8773	1.1027	2.8128	3.2124	3.8783	1.7905	3.1696		2.6097	1.7880	3.8269	4.3951	3.8255
H14	2.2187	3.5272	3.7975	2.8834	4.1325	2.8773	2.8128	1.1027	3.8783	3.2124	3.1696	1.7905	2.6097		3.8269	1.7880	3.8255	4.3951
H15	2.2099	2.8087	3.1612	3.6261	4.5065	2.7908	1.1056	3.5323	2.5578	3.8052	1.7923	3.8355	1.7880	3.8269		4.3867	3.8250	2.5999
H16	2.2099	2.8087	3.1612	3.6261	4.5065	2.7908	3.5323	1.1056	3.8052	2.5578	3.8355	1.7923	3.8269	1.7880	4.3867		2.5999	3.8250
H17	2.2178	1.1054	1.7910	4.5727	5.1080	2.7551	3.5250	2.7967	3.0968	2.5186	3.7896	3.1076	4.3951	3.8255	3.8250	2.5999		1.7944
H18	2.2178	1.1054	1.7910	4.5727	5.1080	2.7551	2.7967	3.5250	2.5186	3.0968	3.1076	3.7896	3.8255	4.3951	2.5999	3.8250	1.7944

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	109.927	C1	C2	H17	110.892
C1	C2	H18	110.892	C1	C6	S4	111.803
C1	C6	H9	109.774	C1	C6	H10	109.774
C1	C7	H11	109.907	C1	C7	H13	111.419
C1	C7	H15	110.552	C1	C8	H12	109.907
C1	C8	H14	111.419	C1	C8	H16	110.552
C2	C1	C6	106.671	C2	C1	C7	109.074
C2	C1	C8	109.074	H3	C2	H17	108.264
H3	C2	H18	108.264	S4	C6	H9	107.607
S4	C6	H10	107.607	H5	S4	C6	95.294
C6	C1	C7	110.870	C6	C1	C8	110.870
C7	C1	C8	110.187	H9	C6	H10	110.233
H11	C7	H13	108.393	H11	C7	H15	108.353
H12	C8	H14	108.393	H12	C8	H16	108.353
H13	C7	H15	108.129	H14	C8	H16	108.129
H17	C2	H18	108.518

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/CEP-121G

States and conformations

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