CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.112123
Energy at 298.15K	-45.125077
HF Energy	-44.359357
Nuclear repulsion energy	146.323968

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3022	52.47
2	A'	3173	3012	81.00
3	A'	3168	3007	0.80
4	A'	3090	2933	32.42
5	A'	3073	2918	14.74
6	A'	3065	2910	30.30
7	A'	2755	2616	13.41
8	A'	1545	1467	16.29
9	A'	1534	1457	9.02
10	A'	1514	1437	0.17
11	A'	1501	1425	4.56
12	A'	1459	1386	9.97
13	A'	1434	1361	9.44
14	A'	1358	1289	17.01
15	A'	1319	1252	13.14
16	A'	1255	1192	17.15
17	A'	1077	1022	0.10
18	A'	992	942	1.23
19	A'	970	921	1.38
20	A'	908	862	7.34
21	A'	801	761	2.54
22	A'	713	677	0.14
23	A'	459	435	1.38
24	A'	395	375	0.28
25	A'	325	308	0.32
26	A'	273	259	0.01
27	A'	207	197	1.40
28	A"	3180	3019	9.03
29	A"	3171	3010	64.10
30	A"	3166	3006	0.30
31	A"	3164	3004	0.12
32	A"	3071	2915	39.06
33	A"	1536	1459	7.28
34	A"	1512	1435	0.01
35	A"	1505	1429	0.14
36	A"	1438	1365	14.30
37	A"	1342	1274	0.75
38	A"	1178	1119	4.54
39	A"	1073	1018	1.28
40	A"	979	930	0.12
41	A"	973	924	0.57
42	A"	910	864	3.48
43	A"	416	395	0.01
44	A"	341	323	0.13
45	A"	285	271	0.01
46	A"	242	229	0.51
47	A"	158	150	18.57
48	A"	67	64	14.83

Unscaled Zero Point Vibrational Energy (zpe) 35625.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33822.8 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/CEP-31G*

A	B	C
0.14270	0.05644	0.05607

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.471	0.000
C2	-1.002	1.650	0.000
H3	-0.460	2.613	0.000
S4	0.211	-2.348	0.000
H5	-0.822	-3.222	0.000
C6	-0.843	-0.828	0.000
C7	0.881	0.557	1.267
C8	0.881	0.557	-1.267
H9	-1.485	-0.842	0.899
H10	-1.485	-0.842	-0.899
H11	1.400	1.533	1.301
H12	1.400	1.533	-1.301
H13	1.645	-0.239	1.286
H14	1.645	-0.239	-1.286
H15	0.264	0.461	2.180
H16	0.264	0.461	-2.180
H17	-1.649	1.621	-0.896
H18	-1.649	1.621	0.896

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5473	2.1911	2.8268	3.7837	1.5485	1.5453	1.5453	2.1766	2.1766	2.1861	2.1861	2.2051	2.2051	2.1961	2.1961	2.2014	2.2014
C2	1.5473		1.1052	4.1779	4.8757	2.4833	2.5188	2.5188	2.6931	2.6931	2.7342	2.7342	3.4968	3.4968	2.7874	2.7874	1.1059	1.1059
H3	2.1911	1.1052		5.0063	5.8468	3.4626	2.7624	2.7624	3.7146	3.7146	2.5139	2.5139	3.7708	3.7708	3.1477	3.1477	1.7893	1.7893
S4	2.8268	4.1779	5.0063		1.3531	1.8492	3.2392	3.2392	2.4395	2.4395	4.2621	4.2621	2.8560	2.8560	3.5564	3.5564	4.4741	4.4741
H5	3.7837	4.8757	5.8468	1.3531		2.3943	4.3344	4.3344	2.6295	2.6295	5.4073	5.4073	4.0788	4.0788	4.4161	4.4161	4.9949	4.9949
C6	1.5485	2.4833	3.4626	1.8492	2.3943		2.5482	2.5482	1.1052	1.1052	3.5064	3.5064	2.8613	2.8613	2.7642	2.7642	2.7301	2.7301
C7	1.5453	2.5188	2.7624	3.2392	4.3344	2.5482		2.5336	2.7726	3.4993	1.1058	2.7953	1.1035	2.7808	1.1060	3.5029	3.4946	2.7695
C8	1.5453	2.5188	2.7624	3.2392	4.3344	2.5482	2.5336		3.4993	2.7726	2.7953	1.1058	2.7808	1.1035	3.5029	1.1060	2.7695	3.4946
H9	2.1766	2.6931	3.7146	2.4395	2.6295	1.1052	2.7726	3.4993		1.7989	3.7579	4.3361	3.2103	3.8641	2.5294	3.7738	3.0529	2.4688
H10	2.1766	2.6931	3.7146	2.4395	2.6295	1.1052	3.4993	2.7726	1.7989		4.3361	3.7579	3.8641	3.2103	3.7738	2.5294	2.4688	3.0529
H11	2.1861	2.7342	2.5139	4.2621	5.4073	3.5064	1.1058	2.7953	3.7579	4.3361		2.6013	1.7886	3.1445	1.7920	3.8149	3.7593	3.0772
H12	2.1861	2.7342	2.5139	4.2621	5.4073	3.5064	2.7953	1.1058	4.3361	3.7579	2.6013		3.1445	1.7886	3.8149	1.7920	3.0772	3.7593
H13	2.2051	3.4968	3.7708	2.8560	4.0788	2.8613	1.1035	2.7808	3.2103	3.8641	1.7886	3.1445		2.5714	1.7878	3.7958	4.3672	3.8029
H14	2.2051	3.4968	3.7708	2.8560	4.0788	2.8613	2.7808	1.1035	3.8641	3.2103	3.1445	1.7886	2.5714		3.7958	1.7878	3.8029	4.3672
H15	2.1961	2.7874	3.1477	3.5564	4.4161	2.7642	1.1060	3.5029	2.5294	3.7738	1.7920	3.8149	1.7878	3.7958		4.3603	3.8042	2.5796
H16	2.1961	2.7874	3.1477	3.5564	4.4161	2.7642	3.5029	1.1060	3.7738	2.5294	3.8149	1.7920	3.7958	1.7878	4.3603		2.5796	3.8042
H17	2.2014	1.1059	1.7893	4.4741	4.9949	2.7301	3.4946	2.7695	3.0529	2.4688	3.7593	3.0772	4.3672	3.8029	3.8042	2.5796		1.7928
H18	2.2014	1.1059	1.7893	4.4741	4.9949	2.7301	2.7695	3.4946	2.4688	3.0529	3.0772	3.7593	3.8029	4.3672	2.5796	3.8042	1.7928

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	110.270	C1	C2	H17	111.045
C1	C2	H18	111.045	C1	C6	S4	112.307
C1	C6	H9	109.068	C1	C6	H10	109.068
C1	C7	H11	109.991	C1	C7	H13	111.621
C1	C7	H15	110.761	C1	C8	H12	109.991
C1	C8	H14	111.621	C1	C8	H16	110.761
C2	C1	C6	106.671	C2	C1	C7	109.069
C2	C1	C8	109.069	H3	C2	H17	108.036
H3	C2	H18	108.036	S4	C6	H9	108.698
S4	C6	H10	108.698	H5	S4	C6	95.532
C6	C1	C7	110.905	C6	C1	C8	110.905
C7	C1	C8	110.129	H9	C6	H10	108.948
H11	C7	H13	108.109	H11	C7	H15	108.229
H12	C8	H14	108.109	H12	C8	H16	108.229
H13	C7	H15	108.019	H14	C8	H16	108.019
H17	C2	H18	108.298

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-31G*

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-31G*

States and conformations

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