CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.942815
Energy at 298.15K	-594.955849
HF Energy	-593.892556
Nuclear repulsion energy	318.920821

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3005	38.40
2	A'	3159	2992	62.24
3	A'	3153	2986	0.86
4	A'	3083	2920	26.12
5	A'	3072	2909	11.25
6	A'	3062	2900	19.56
7	A'	2686	2544	9.59
8	A'	1557	1475	19.73
9	A'	1546	1464	11.02
10	A'	1522	1441	0.29
11	A'	1510	1430	4.97
12	A'	1467	1390	11.95
13	A'	1436	1360	14.24
14	A'	1366	1294	19.08
15	A'	1318	1248	8.75
16	A'	1264	1197	13.39
17	A'	1079	1022	0.14
18	A'	995	943	1.03
19	A'	973	922	1.21
20	A'	909	861	6.35
21	A'	812	769	1.60
22	A'	723	685	0.13
23	A'	469	444	1.34
24	A'	405	384	0.38
25	A'	332	314	0.25
26	A'	278	263	0.01
27	A'	212	201	1.32
28	A"	3169	3002	6.26
29	A"	3156	2989	46.41
30	A"	3152	2986	0.38
31	A"	3145	2979	1.46
32	A"	3068	2906	28.14
33	A"	1546	1464	9.75
34	A"	1520	1440	0.01
35	A"	1514	1434	0.23
36	A"	1441	1364	18.78
37	A"	1347	1276	0.01
38	A"	1190	1127	5.20
39	A"	1077	1020	1.84
40	A"	983	931	0.05
41	A"	975	923	0.49
42	A"	918	870	3.62
43	A"	426	404	0.00
44	A"	350	332	0.13
45	A"	292	277	0.01
46	A"	238	225	0.54
47	A"	146	138	16.70
48	A"	51	48	15.04

Unscaled Zero Point Vibrational Energy (zpe) 35633.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33748.0 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=FULL/6-311G*

A	B	C
0.14586	0.05776	0.05739

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.000
C2	-0.933	1.998	0.000
H3	-0.353	2.926	0.000
S4	0.086	-2.006	0.000
H5	-0.973	-2.833	0.000
C6	-0.890	-0.463	0.000
C7	0.875	0.826	1.253
C8	0.875	0.826	-1.253
H9	-1.528	-0.445	0.889
H10	-1.528	-0.445	-0.889
H11	1.441	1.762	1.287
H12	1.441	1.762	-1.287
H13	1.590	0.001	1.279
H14	1.590	0.001	-1.279
H15	0.263	0.767	2.158
H16	0.263	0.767	-2.158
H17	-1.575	2.003	-0.886
H18	-1.575	2.003	0.886

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5305	2.1700	2.7921	3.7462	1.5327	1.5289	1.5289	2.1528	2.1528	2.1655	2.1655	2.1855	2.1855	2.1744	2.1744	2.1795	2.1795
C2	1.5305		1.0940	4.1317	4.8311	2.4616	2.4922	2.4922	2.6666	2.6666	2.7106	2.7106	3.4622	3.4622	2.7575	2.7575	1.0945	1.0945
H3	2.1700	1.0940		4.9513	5.7919	3.4312	2.7358	2.7358	3.6782	3.6782	2.4957	2.4957	3.7369	3.7369	3.1140	3.1140	1.7692	1.7692
S4	2.7921	4.1317	4.9513		1.3438	1.8258	3.1963	3.1963	2.4149	2.4149	4.2065	4.2065	2.8149	2.8149	3.5187	3.5187	4.4292	4.4292
H5	3.7462	4.8311	5.7919	1.3438		2.3712	4.2870	4.2870	2.6078	2.6078	5.3482	5.3482	4.0291	4.0291	4.3759	4.3759	4.9531	4.9531
C6	1.5327	2.4616	3.4312	1.8258	2.3712		2.5198	2.5198	1.0940	1.0940	3.4704	3.4704	2.8283	2.8283	2.7390	2.7390	2.7087	2.7087
C7	1.5289	2.4922	2.7358	3.1963	4.2870	2.5198		2.5056	2.7426	3.4607	1.0941	2.7653	1.0921	2.7570	1.0946	3.4661	3.4588	2.7426
C8	1.5289	2.4922	2.7358	3.1963	4.2870	2.5198	2.5056		3.4607	2.7426	2.7653	1.0941	2.7570	1.0921	3.4661	1.0946	2.7426	3.4588
H9	2.1528	2.6666	3.6782	2.4149	2.6078	1.0940	2.7426	3.4607		1.7779	3.7205	4.2917	3.1728	3.8228	2.5073	3.7365	3.0241	2.4482
H10	2.1528	2.6666	3.6782	2.4149	2.6078	1.0940	3.4607	2.7426	1.7779		4.2917	3.7205	3.8228	3.1728	3.7365	2.5073	2.4482	3.0241
H11	2.1655	2.7106	2.4957	4.2065	5.3482	3.4704	1.0941	2.7653	3.7205	4.2917		2.5741	1.7679	3.1159	1.7711	3.7747	3.7253	3.0520
H12	2.1655	2.7106	2.4957	4.2065	5.3482	3.4704	2.7653	1.0941	4.2917	3.7205	2.5741		3.1159	1.7679	3.7747	1.7711	3.0520	3.7253
H13	2.1855	3.4622	3.7369	2.8149	4.0291	2.8283	1.0921	2.7570	3.1728	3.8228	1.7679	3.1159		2.5575	1.7665	3.7630	4.3256	3.7653
H14	2.1855	3.4622	3.7369	2.8149	4.0291	2.8283	2.7570	1.0921	3.8228	3.1728	3.1159	1.7679	2.5575		3.7630	1.7665	3.7653	4.3256
H15	2.1744	2.7575	3.1140	3.5187	4.3759	2.7390	1.0946	3.4661	2.5073	3.7365	1.7711	3.7747	1.7665	3.7630		4.3166	3.7650	2.5542
H16	2.1744	2.7575	3.1140	3.5187	4.3759	2.7390	3.4661	1.0946	3.7365	2.5073	3.7747	1.7711	3.7630	1.7665	4.3166		2.5542	3.7650
H17	2.1795	1.0945	1.7692	4.4292	4.9531	2.7087	3.4588	2.7426	3.0241	2.4482	3.7253	3.0520	4.3256	3.7653	3.7650	2.5542		1.7726
H18	2.1795	1.0945	1.7692	4.4292	4.9531	2.7087	2.7426	3.4588	2.4482	3.0241	3.0520	3.7253	3.7653	4.3256	2.5542	3.7650	1.7726

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	110.440	C1	C2	H17	111.175
C1	C2	H18	111.175	C1	C6	S4	112.184
C1	C6	H9	108.939	C1	C6	H10	108.939
C1	C7	H11	110.191	C1	C7	H13	111.912
C1	C7	H15	110.868	C1	C8	H12	110.191
C1	C8	H14	111.912	C1	C8	H16	110.868
C2	C1	C6	106.949	C2	C1	C7	109.100
C2	C1	C8	109.100	H3	C2	H17	107.881
H3	C2	H18	107.881	S4	C6	H9	109.015
S4	C6	H10	109.015	H5	S4	C6	95.651
C6	C1	C7	110.780	C6	C1	C8	110.780
C7	C1	C8	110.054	H9	C6	H10	108.688
H11	C7	H13	107.927	H11	C7	H15	108.035
H12	C8	H14	107.927	H12	C8	H16	108.035
H13	C7	H15	107.766	H14	C8	H16	107.766
H17	C2	H18	108.156

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=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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