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	-594.788102
Energy at 298.15K
HF Energy	-593.857548
Nuclear repulsion energy	302.016719

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
0.19860	0.04008	0.03740

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	1.615	-0.426	0.000
H2	2.542	0.156	0.000
S3	-2.150	1.352	0.000
H4	-3.226	0.565	0.000
C5	-0.925	-0.006	0.000
C6	0.474	0.603	0.000
C7	1.615	-1.293	1.260
C8	1.615	-1.293	-1.260
H9	-1.073	-0.623	0.883
H10	-1.073	-0.623	-0.883
H11	0.579	1.244	-0.877
H12	0.579	1.244	0.877
H13	2.503	-1.925	-1.288
H14	2.503	-1.925	1.288
H15	0.744	-1.948	1.292
H16	0.744	-1.948	-1.292
H17	1.609	-0.678	2.160
H18	1.609	-0.678	-2.160

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0937	4.1641	4.9417	2.5750	1.5361	1.5297	1.5297	2.8365	2.8365	2.1526	2.1526	2.1665	2.1665	2.1784	2.1784	2.1750	2.1750
H2	1.0937		4.8423	5.7824	3.4709	2.1155	2.1317	2.1317	3.8016	3.8016	2.4103	2.4103	2.4470	2.4470	3.0537	3.0537	2.4964	2.4964
S3	4.1641	4.8423		1.3328	1.8288	2.7294	4.7711	4.7711	2.4166	2.4166	2.8687	2.8687	5.8349	5.8349	4.5756	4.5756	4.7875	4.7875
H4	4.9417	5.7824	1.3328		2.3706	3.7004	5.3366	5.3366	2.6129	2.6129	3.9633	3.9633	6.3779	6.3779	4.8732	4.8732	5.4396	5.4396
C5	2.5750	3.4709	1.8288	2.3706		1.5260	3.1143	3.1143	1.0874	1.0874	2.1437	2.1437	4.1343	4.1343	2.8684	2.8684	3.3972	3.3972
C6	1.5361	2.1155	2.7294	3.7004	1.5260		2.5462	2.5462	2.1621	2.1621	1.0922	1.0922	3.4873	3.4873	2.8718	2.8718	2.7559	2.7559
C7	1.5297	2.1317	4.7711	5.3366	3.1143	2.5462		2.5202	2.7960	3.5028	3.4759	2.7676	2.7713	1.0897	1.0903	2.7751	1.0901	3.4751
C8	1.5297	2.1317	4.7711	5.3366	3.1143	2.5462	2.5202		3.5028	2.7960	2.7676	3.4759	1.0897	2.7713	2.7751	1.0903	3.4751	1.0901
H9	2.8365	3.8016	2.4166	2.6129	1.0874	2.1621	2.7960	3.5028		1.7667	3.0519	2.4928	4.3813	3.8268	2.2858	3.1289	2.9708	4.0569
H10	2.8365	3.8016	2.4166	2.6129	1.0874	2.1621	3.5028	2.7960	1.7667		2.4928	3.0519	3.8268	4.3813	3.1289	2.2858	4.0569	2.9708
H11	2.1526	2.4103	2.8687	3.9633	2.1437	1.0922	3.4759	2.7676	3.0519	2.4928		1.7549	3.7302	4.2936	3.8633	3.2235	3.7397	2.5306
H12	2.1526	2.4103	2.8687	3.9633	2.1437	1.0922	2.7676	3.4759	2.4928	3.0519	1.7549		4.2936	3.7302	3.2235	3.8633	2.5306	3.7397
H13	2.1665	2.4470	5.8349	6.3779	4.1343	3.4873	2.7713	1.0897	4.3813	3.8268	3.7302	4.2936		2.5763	3.1226	1.7587	3.7741	1.7644
H14	2.1665	2.4470	5.8349	6.3779	4.1343	3.4873	1.0897	2.7713	3.8268	4.3813	4.2936	3.7302	2.5763		1.7587	3.1226	1.7644	3.7741
H15	2.1784	3.0537	4.5756	4.8732	2.8684	2.8718	1.0903	2.7751	2.2858	3.1289	3.8633	3.2235	3.1226	1.7587		2.5840	1.7646	3.7786
H16	2.1784	3.0537	4.5756	4.8732	2.8684	2.8718	2.7751	1.0903	3.1289	2.2858	3.2235	3.8633	1.7587	3.1226	2.5840		3.7786	1.7646
H17	2.1750	2.4964	4.7875	5.4396	3.3972	2.7559	1.0901	3.4751	2.9708	4.0569	3.7397	2.5306	3.7741	1.7644	1.7646	3.7786		4.3205
H18	2.1750	2.4964	4.7875	5.4396	3.3972	2.7559	3.4751	1.0901	4.0569	2.9708	2.5306	3.7397	1.7644	3.7741	3.7786	1.7646	4.3205

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.481	C1	C6	H11	108.801
C1	C6	H12	108.801	C1	C7	H14	110.480
C1	C7	H15	111.391	C1	C7	H17	111.131
C1	C8	H13	110.480	C1	C8	H16	111.391
C1	C8	H18	111.131	H2	C1	C6	105.885
H2	C1	C7	107.535	H2	C1	C8	107.535
S3	C5	C6	108.556	S3	C5	H9	109.279
S3	C5	H10	109.279	H4	S3	C5	95.875
C5	C6	H11	108.795	C5	C6	H12	108.795
C6	C1	C7	112.302	C6	C1	C8	112.302
C6	C5	H9	110.527	C6	C5	H10	110.527
C7	C1	C8	110.921	H9	C5	H10	108.653
H11	C6	H12	106.904	H13	C8	H16	107.558
H13	C8	H18	108.082	H14	C7	H15	107.558
H14	C7	H17	108.082	H15	C7	H17	108.056
H16	C8	H18	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

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-Butanethiol, 3-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)