CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-594.791898
Energy at 298.15K
HF Energy	-593.857644
Nuclear repulsion energy	317.992344

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.14536	0.05706	0.05668

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.662	0.429	0.000
C2	1.173	1.875	0.000
H3	2.263	1.890	0.000
S4	-1.646	-1.166	0.000
H5	-2.895	-0.704	0.000
C6	-0.871	0.495	0.000
C7	1.173	-0.287	1.254
C8	1.173	-0.287	-1.254
H9	-1.201	1.038	0.884
H10	-1.201	1.038	-0.884
H11	2.263	-0.270	1.276
H12	2.263	-0.270	-1.276
H13	0.850	-1.326	1.281
H14	0.850	-1.326	-1.281
H15	0.807	0.205	2.156
H16	0.807	0.205	-2.156
H17	0.828	2.412	-0.884
H18	0.828	2.412	0.884

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5340	2.1679	2.8057	3.7336	1.5347	1.5315	1.5315	2.1507	2.1507	2.1628	2.1628	2.1806	2.1806	2.1726	2.1726	2.1778	2.1778
C2	1.5340		1.0901	4.1470	4.8172	2.4664	2.4992	2.4992	2.6680	2.6680	2.7231	2.7231	3.4631	3.4631	2.7519	2.7519	1.0905	1.0905
H3	2.1679	1.0901		4.9624	5.7743	3.4308	2.7387	2.7387	3.6753	3.6753	2.5087	2.5087	3.7397	3.7397	3.1001	3.1001	1.7649	1.7649
S4	2.8057	4.1470	4.9624		1.3318	1.8332	3.2086	3.2086	2.4167	2.4167	4.2086	4.2086	2.8097	2.8097	3.5421	3.5421	4.4389	4.4389
H5	3.7336	4.8172	5.7743	1.3318		2.3529	4.2778	4.2778	2.5866	2.5866	5.3315	5.3315	4.0063	4.0063	4.3799	4.3799	4.9347	4.9347
C6	1.5347	2.4664	3.4308	1.8332	2.3529		2.5225	2.5225	1.0891	1.0891	3.4692	3.4692	2.8139	2.8139	2.7476	2.7476	2.7094	2.7094
C7	1.5315	2.4992	2.7387	3.2086	4.2778	2.5225		2.5082	2.7440	3.4591	1.0902	2.7547	1.0889	2.7591	1.0905	3.4648	3.4603	2.7460
C8	1.5315	2.4992	2.7387	3.2086	4.2778	2.5225	2.5082		3.4591	2.7440	2.7547	1.0902	2.7591	1.0889	3.4648	1.0905	2.7460	3.4603
H9	2.1507	2.6680	3.6753	2.4167	2.5866	1.0891	2.7440	3.4591		1.7687	3.7234	4.2868	3.1546	3.8058	2.5189	3.7379	3.0211	2.4497
H10	2.1507	2.6680	3.6753	2.4167	2.5866	1.0891	3.4591	2.7440	1.7687		4.2868	3.7234	3.8058	3.1546	3.7379	2.5189	2.4497	3.0211
H11	2.1628	2.7231	2.5087	4.2086	5.3315	3.4692	1.0902	2.7547	3.7234	4.2868		2.5515	1.7647	3.1068	1.7663	3.7580	3.7306	3.0671
H12	2.1628	2.7231	2.5087	4.2086	5.3315	3.4692	2.7547	1.0902	4.2868	3.7234	2.5515		3.1068	1.7647	3.7580	1.7663	3.0671	3.7306
H13	2.1806	3.4631	3.7397	2.8097	4.0063	2.8139	1.0889	2.7591	3.1546	3.8058	1.7647	3.1068		2.5624	1.7636	3.7630	4.3199	3.7593
H14	2.1806	3.4631	3.7397	2.8097	4.0063	2.8139	2.7591	1.0889	3.8058	3.1546	3.1068	1.7647	2.5624		3.7630	1.7636	3.7593	4.3199
H15	2.1726	2.7519	3.1001	3.5421	4.3799	2.7476	1.0905	3.4648	2.5189	3.7379	1.7663	3.7580	1.7636	3.7630		4.3123	3.7569	2.5480
H16	2.1726	2.7519	3.1001	3.5421	4.3799	2.7476	3.4648	1.0905	3.7379	2.5189	3.7580	1.7663	3.7630	1.7636	4.3123		2.5480	3.7569
H17	2.1778	1.0905	1.7649	4.4389	4.9347	2.7094	3.4603	2.7460	3.0211	2.4497	3.7306	3.0671	4.3199	3.7593	3.7569	2.5480		1.7675
H18	2.1778	1.0905	1.7649	4.4389	4.9347	2.7094	2.7460	3.4603	2.4497	3.0211	3.0671	3.7306	3.7593	4.3199	2.5480	3.7569	1.7675

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	110.264	C1	C2	H17	111.025
C1	C2	H18	111.025	C1	C6	S4	112.527
C1	C6	H9	108.918	C1	C6	H10	108.918
C1	C7	H11	110.031	C1	C7	H13	111.526
C1	C7	H15	110.785	C1	C8	H12	110.031
C1	C8	H14	111.526	C1	C8	H16	110.785
C2	C1	C6	106.973	C2	C1	C7	109.224
C2	C1	C8	109.224	H3	C2	H17	108.070
H3	C2	H18	108.070	S4	C6	H9	108.909
S4	C6	H10	108.909	H5	S4	C6	94.720
C6	C1	C7	110.705	C6	C1	C8	110.705
C7	C1	C8	109.942	H9	C6	H10	108.586
H11	C7	H13	108.162	H11	C7	H15	108.188
H12	C8	H14	108.162	H12	C8	H16	108.188
H13	C7	H15	108.039	H14	C8	H16	108.039
H17	C2	H18	108.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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