CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-206.637449
Energy at 298.15K	-206.650002
HF Energy	-206.138145
Nuclear repulsion energy	236.243552

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3011	62.02
2	A'	3114	2999	95.94
3	A'	3107	2992	2.42
4	A'	3051	2938	31.88
5	A'	3013	2902	15.65
6	A'	3004	2893	36.50
7	A'	2552	2458	35.55
8	A'	1552	1495	22.36
9	A'	1541	1484	12.68
10	A'	1527	1470	1.03
11	A'	1496	1441	1.16
12	A'	1467	1413	11.43
13	A'	1441	1387	15.25
14	A'	1372	1321	16.78
15	A'	1310	1261	12.54
16	A'	1253	1206	11.18
17	A'	1074	1034	0.50
18	A'	975	939	0.90
19	A'	947	912	1.69
20	A'	865	833	6.84
21	A'	748	720	2.87
22	A'	682	657	0.09
23	A'	456	439	1.26
24	A'	394	379	0.19
25	A'	313	301	0.40
26	A'	241	232	0.11
27	A'	199	191	1.75
28	A"	3128	3012	44.36
29	A"	3122	3006	2.33
30	A"	3106	2992	37.89
31	A"	3103	2989	2.13
32	A"	3010	2899	47.71
33	A"	1544	1487	11.02
34	A"	1527	1471	0.00
35	A"	1520	1464	0.30
36	A"	1445	1391	17.06
37	A"	1335	1286	2.85
38	A"	1173	1130	3.54
39	A"	1076	1036	1.43
40	A"	988	952	0.00
41	A"	962	927	0.01
42	A"	912	879	2.32
43	A"	417	402	0.02
44	A"	334	322	0.11
45	A"	253	243	0.01
46	A"	192	185	0.63
47	A"	105	102	12.38
48	A"	22	22	19.05

Unscaled Zero Point Vibrational Energy (zpe) 35044.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 33751.4 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/LANL2DZ

A	B	C
0.14000	0.05436	0.05402

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.380	0.000
C2	-1.006	1.582	0.000
H3	-0.453	2.540	0.000
S4	0.228	-2.506	0.000
H5	-0.816	-3.399	0.000
C6	-0.859	-0.925	0.000
C7	0.892	0.461	1.281
C8	0.892	0.461	-1.281
H9	-1.494	-0.950	0.904
H10	-1.494	-0.950	-0.904
H11	1.417	1.435	1.313
H12	1.417	1.435	-1.313
H13	1.650	-0.342	1.296
H14	1.650	-0.342	-1.296
H15	0.273	0.369	2.194
H16	0.273	0.369	-2.194
H17	-1.653	1.555	-0.898
H18	-1.653	1.555	0.898

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5670	2.2064	2.8948	3.8662	1.5624	1.5631	1.5631	2.1950	2.1950	2.2010	2.2010	2.2188	2.2188	2.2109	2.2109	2.2178	2.2178
C2	1.5670		1.1063	4.2694	4.9840	2.5106	2.5496	2.5496	2.7320	2.7320	2.7599	2.7599	3.5263	3.5263	2.8144	2.8144	1.1070	1.1070
H3	2.2064	1.1063		5.0909	5.9495	3.4881	2.7876	2.7876	3.7521	3.7521	2.5380	2.5380	3.7956	3.7956	3.1708	3.1708	1.7932	1.7932
S4	2.8948	4.2694	5.0909		1.3738	1.9184	3.2991	3.2991	2.4899	2.4899	4.3205	4.3205	2.8951	2.8951	3.6161	3.6161	4.5642	4.5642
H5	3.8662	4.9840	5.9495	1.3738		2.4744	4.4112	4.4112	2.6967	2.6967	5.4841	5.4841	4.1355	4.1355	4.4937	4.4937	5.1036	5.1036
C6	1.5624	2.5106	3.4881	1.9184	2.4744		2.5746	2.5746	1.1048	1.1048	3.5316	3.5316	2.8832	2.8832	2.7871	2.7871	2.7543	2.7543
C7	1.5631	2.5496	2.7876	3.2991	4.4112	2.5746		2.5617	2.7975	3.5295	1.1065	2.8202	1.1044	2.8032	1.1070	3.5307	3.5246	2.7966
C8	1.5631	2.5496	2.7876	3.2991	4.4112	2.5746	2.5617		3.5295	2.7975	2.8202	1.1065	2.8032	1.1044	3.5307	1.1070	2.7966	3.5246
H9	2.1950	2.7320	3.7521	2.4899	2.6967	1.1048	2.7975	3.5295		1.8081	3.7849	4.3675	3.2256	3.8845	2.5542	3.8023	3.0901	2.5102
H10	2.1950	2.7320	3.7521	2.4899	2.6967	1.1048	3.5295	2.7975	1.8081		4.3675	3.7849	3.8845	3.2256	3.8023	2.5542	2.5102	3.0901
H11	2.2010	2.7599	2.5380	4.3205	5.4841	3.5316	1.1065	2.8202	3.7849	4.3675		2.6268	1.7925	3.1654	1.7945	3.8401	3.7852	3.0999
H12	2.2010	2.7599	2.5380	4.3205	5.4841	3.5316	2.8202	1.1065	4.3675	3.7849	2.6268		3.1654	1.7925	3.8401	1.7945	3.0999	3.7852
H13	2.2188	3.5263	3.7956	2.8951	4.1355	2.8832	1.1044	2.8032	3.2256	3.8845	1.7925	3.1654		2.5912	1.7910	3.8181	4.3955	3.8297
H14	2.2188	3.5263	3.7956	2.8951	4.1355	2.8832	2.8032	1.1044	3.8845	3.2256	3.1654	1.7925	2.5912		3.8181	1.7910	3.8297	4.3955
H15	2.2109	2.8144	3.1708	3.6161	4.4937	2.7871	1.1070	3.5307	2.5542	3.8023	1.7945	3.8401	1.7910	3.8181		4.3878	3.8312	2.6069
H16	2.2109	2.8144	3.1708	3.6161	4.4937	2.7871	3.5307	1.1070	3.8023	2.5542	3.8401	1.7945	3.8181	1.7910	4.3878		2.6069	3.8312
H17	2.2178	1.1070	1.7932	4.5642	5.1036	2.7543	3.5246	2.7966	3.0901	2.5102	3.7852	3.0999	4.3955	3.8297	3.8312	2.6069		1.7963
H18	2.2178	1.1070	1.7932	4.5642	5.1036	2.7543	2.7966	3.5246	2.5102	3.0901	3.0999	3.7852	3.8297	4.3955	2.6069	3.8312	1.7963

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	110.048	C1	C2	H17	110.900
C1	C2	H18	110.900	C1	C6	S4	112.137
C1	C6	H9	109.569	C1	C6	H10	109.569
C1	C7	H11	109.888	C1	C7	H13	111.403
C1	C7	H15	110.624	C1	C8	H12	109.888
C1	C8	H14	111.403	C1	C8	H16	110.624
C2	C1	C6	106.694	C2	C1	C7	109.080
C2	C1	C8	109.080	H3	C2	H17	108.229
H3	C2	H18	108.229	S4	C6	H9	107.846
S4	C6	H10	107.846	H5	S4	C6	96.045
C6	C1	C7	110.921	C6	C1	C8	110.921
C7	C1	C8	110.056	H9	C6	H10	109.831
H11	C7	H13	108.341	H11	C7	H15	108.323
H12	C8	H14	108.341	H12	C8	H16	108.323
H13	C7	H15	108.172	H14	C8	H16	108.172
H17	C2	H18	108.446

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/LANL2DZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: MP2/LANL2DZ

States and conformations

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