CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-594.247552
Energy at 298.15K	-594.260081
HF Energy	-593.733816
Nuclear repulsion energy	311.158031

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3017	61.24
2	A'	3113	3005	95.09
3	A'	3105	2997	2.13
4	A'	3049	2943	30.92
5	A'	3012	2907	15.78
6	A'	3002	2898	36.22
7	A'	2508	2421	34.34
8	A'	1552	1498	22.21
9	A'	1541	1488	12.78
10	A'	1527	1474	0.98
11	A'	1494	1442	1.01
12	A'	1466	1416	11.71
13	A'	1440	1390	15.12
14	A'	1368	1321	16.40
15	A'	1310	1264	12.59
16	A'	1252	1209	11.27
17	A'	1073	1036	0.46
18	A'	974	940	0.91
19	A'	947	914	1.76
20	A'	860	830	6.47
21	A'	744	718	3.23
22	A'	680	657	0.10
23	A'	455	439	1.24
24	A'	393	380	0.16
25	A'	312	301	0.44
26	A'	243	234	0.09
27	A'	200	193	1.72
28	A"	3126	3018	42.48
29	A"	3120	3012	2.67
30	A"	3105	2997	37.67
31	A"	3102	2995	1.62
32	A"	3008	2904	46.78
33	A"	1544	1490	10.46
34	A"	1527	1474	0.00
35	A"	1520	1467	0.28
36	A"	1444	1394	17.44
37	A"	1335	1289	3.09
38	A"	1170	1129	2.91
39	A"	1074	1037	1.29
40	A"	988	953	0.00
41	A"	962	928	0.02
42	A"	912	880	2.28
43	A"	417	403	0.03
44	A"	334	322	0.10
45	A"	251	243	0.01
46	A"	191	185	0.61
47	A"	113	109	10.70
48	A"	5	5	17.34

Unscaled Zero Point Vibrational Energy (zpe) 34996.1 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 33781.8 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/SDD

A	B	C
0.14020	0.05448	0.05415

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.812	0.000
C2	-0.939	2.065	0.000
H3	-0.334	2.991	0.000
S4	0.086	-2.077	0.000
H5	-1.002	-2.914	0.000
C6	-0.925	-0.446	0.000
C7	0.895	0.845	1.280
C8	0.895	0.845	-1.280
H9	-1.559	-0.440	0.905
H10	-1.559	-0.440	-0.905
H11	1.472	1.788	1.312
H12	1.472	1.788	-1.312
H13	1.607	0.001	1.297
H14	1.607	0.001	-1.297
H15	0.271	0.788	2.193
H16	0.271	0.788	-2.193
H17	-1.586	2.074	-0.898
H18	-1.586	2.074	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		1.5665	2.2052	2.8898	3.8582	1.5615	1.5626	1.5626	2.1948	2.1948	2.2005	2.2005	2.2180	2.2180	2.2101	2.2101	2.2173	2.2173
C2	1.5665		1.1062	4.2672	4.9797	2.5117	2.5482	2.5482	2.7352	2.7352	2.7594	2.7594	3.5250	3.5250	2.8119	2.8119	1.1070	1.1070
H3	2.2052	1.1062		5.0856	5.9430	3.4881	2.7852	2.7852	3.7545	3.7545	2.5362	2.5362	3.7937	3.7937	3.1671	3.1671	1.7933	1.7933
S4	2.8898	4.2672	5.0856		1.3729	1.9184	3.2912	3.2912	2.4903	2.4903	4.3108	4.3108	2.8827	2.8827	3.6131	3.6131	4.5642	4.5642
H5	3.8582	4.9797	5.9430	1.3729		2.4689	4.4011	4.4011	2.6919	2.6919	5.4733	5.4733	4.1210	4.1210	4.4878	4.4878	5.1018	5.1018
C6	1.5615	2.5117	3.4881	1.9184	2.4689		2.5728	2.5728	1.1047	1.1047	3.5301	3.5301	2.8791	2.8791	2.7867	2.7867	2.7561	2.7561
C7	1.5626	2.5482	2.7852	3.2912	4.4011	2.5728		2.5610	2.7957	3.5284	1.1065	2.8182	1.1044	2.8036	1.1070	3.5298	3.5233	2.7951
C8	1.5626	2.5482	2.7852	3.2912	4.4011	2.5728	2.5610		3.5284	2.7957	2.8182	1.1065	2.8036	1.1044	3.5298	1.1070	2.7951	3.5233
H9	2.1948	2.7352	3.7545	2.4903	2.6919	1.1047	2.7957	3.5284		1.8092	3.7847	4.3669	3.2201	3.8808	2.5536	3.8022	3.0941	2.5147
H10	2.1948	2.7352	3.7545	2.4903	2.6919	1.1047	3.5284	2.7957	1.8092		4.3669	3.7847	3.8808	3.2201	3.8022	2.5536	2.5147	3.0941
H11	2.2005	2.7594	2.5362	4.3108	5.4733	3.5301	1.1065	2.8182	3.7847	4.3669		2.6232	1.7927	3.1648	1.7946	3.8376	3.7844	3.0998
H12	2.2005	2.7594	2.5362	4.3108	5.4733	3.5301	2.8182	1.1065	4.3669	3.7847	2.6232		3.1648	1.7927	3.8376	1.7946	3.0998	3.7844
H13	2.2180	3.5250	3.7937	2.8827	4.1210	2.8791	1.1044	2.8036	3.2201	3.8808	1.7927	3.1648		2.5930	1.7910	3.8187	4.3943	3.8277
H14	2.2180	3.5250	3.7937	2.8827	4.1210	2.8791	2.8036	1.1044	3.8808	3.2201	3.1648	1.7927	2.5930		3.8187	1.7910	3.8277	4.3943
H15	2.2101	2.8119	3.1671	3.6131	4.4878	2.7867	1.1070	3.5298	2.5536	3.8022	1.7946	3.8376	1.7910	3.8187		4.3866	3.8289	2.6039
H16	2.2101	2.8119	3.1671	3.6131	4.4878	2.7867	3.5298	1.1070	3.8022	2.5536	3.8376	1.7946	3.8187	1.7910	4.3866		2.6039	3.8289
H17	2.2173	1.1070	1.7933	4.5642	5.1018	2.7561	3.5233	2.7951	3.0941	2.5147	3.7844	3.0998	4.3943	3.8277	3.8289	2.6039		1.7965
H18	2.2173	1.1070	1.7933	4.5642	5.1018	2.7561	2.7951	3.5233	2.5147	3.0941	3.0998	3.7844	3.8277	4.3943	2.6039	3.8289	1.7965

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	109.991	C1	C2	H17	110.898
C1	C2	H18	110.898	C1	C6	S4	111.883
C1	C6	H9	109.618	C1	C6	H10	109.618
C1	C7	H11	109.890	C1	C7	H13	111.383
C1	C7	H15	110.607	C1	C8	H12	109.890
C1	C8	H14	111.383	C1	C8	H16	110.607
C2	C1	C6	106.829	C2	C1	C7	109.048
C2	C1	C8	109.048	H3	C2	H17	108.246
H3	C2	H18	108.246	S4	C6	H9	107.873
S4	C6	H10	107.873	H5	S4	C6	95.780
C6	C1	C7	110.882	C6	C1	C8	110.882
C7	C1	C8	110.065	H9	C6	H10	109.938
H11	C7	H13	108.360	H11	C7	H15	108.337
H12	C8	H14	108.360	H12	C8	H16	108.337
H13	C7	H15	108.176	H14	C8	H16	108.176
H17	C2	H18	108.474

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/SDD

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/SDD

States and conformations

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