CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-594.727458
Energy at 298.15K
HF Energy	-593.859268
Nuclear repulsion energy	302.489867

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.19891	0.04030	0.03762

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-0.411	0.000
H2	2.540	0.175	0.000
S3	-2.151	1.332	0.000
H4	-3.223	0.540	0.000
C5	-0.919	-0.015	0.000
C6	0.470	0.608	0.000
C7	1.615	-1.278	1.257
C8	1.615	-1.278	-1.257
H9	-1.059	-0.632	0.887
H10	-1.059	-0.632	-0.887
H11	0.570	1.250	-0.880
H12	0.570	1.250	0.880
H13	2.508	-1.904	-1.289
H14	2.508	-1.904	1.289
H15	0.748	-1.941	1.283
H16	0.748	-1.941	-1.283
H17	1.599	-0.663	2.159
H18	1.599	-0.663	-2.159

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0956	4.1502	4.9307	2.5641	1.5328	1.5273	1.5273	2.8258	2.8258	2.1511	2.1511	2.1651	2.1651	2.1768	2.1768	2.1738	2.1738
H2	1.0956		4.8317	5.7746	3.4636	2.1144	2.1332	2.1332	3.7936	3.7936	2.4102	2.4102	2.4467	2.4467	3.0560	3.0560	2.5001	2.5001
S3	4.1502	4.8317		1.3329	1.8265	2.7197	4.7519	4.7519	2.4165	2.4165	2.8617	2.8617	5.8180	5.8180	4.5572	4.5572	4.7656	4.7656
H4	4.9307	5.7746	1.3329		2.3707	3.6940	5.3192	5.3192	2.6162	2.6162	3.9587	3.9587	6.3630	6.3630	4.8552	4.8552	5.4190	5.4190
C5	2.5641	3.4636	1.8265	2.3707		1.5223	3.0974	3.0974	1.0895	1.0895	2.1434	2.1434	4.1198	4.1198	2.8516	2.8516	3.3794	3.3794
C6	1.5328	2.1144	2.7197	3.6940	1.5223		2.5397	2.5397	2.1596	2.1596	1.0943	1.0943	3.4823	3.4823	2.8676	2.8676	2.7483	2.7483
C7	1.5273	2.1332	4.7519	5.3192	3.0974	2.5397		2.5146	2.7757	3.4878	3.4720	2.7619	2.7701	1.0913	1.0918	2.7648	1.0917	3.4714
C8	1.5273	2.1332	4.7519	5.3192	3.0974	2.5397	2.5146		3.4878	2.7757	2.7619	3.4720	1.0913	2.7701	2.7648	1.0918	3.4714	1.0917
H9	2.8258	3.7936	2.4165	2.6162	1.0895	2.1596	2.7757	3.4878		1.7738	3.0534	2.4900	4.3680	3.8087	2.2661	3.1123	2.9472	4.0430
H10	2.8258	3.7936	2.4165	2.6162	1.0895	2.1596	3.4878	2.7757	1.7738		2.4900	3.0534	3.8087	4.3680	3.1123	2.2661	4.0430	2.9472
H11	2.1511	2.4102	2.8617	3.9587	2.1434	1.0943	3.4720	2.7619	3.0534	2.4900		1.7605	3.7247	4.2909	3.8599	3.2220	3.7361	2.5212
H12	2.1511	2.4102	2.8617	3.9587	2.1434	1.0943	2.7619	3.4720	2.4900	3.0534	1.7605		4.2909	3.7247	3.2220	3.8599	2.5212	3.7361
H13	2.1651	2.4467	5.8180	6.3630	4.1198	3.4823	2.7701	1.0913	4.3680	3.8087	3.7247	4.2909		2.5779	3.1171	1.7612	3.7756	1.7672
H14	2.1651	2.4467	5.8180	6.3630	4.1198	3.4823	1.0913	2.7701	3.8087	4.3680	4.2909	3.7247	2.5779		1.7612	3.1171	1.7672	3.7756
H15	2.1768	3.0560	4.5572	4.8552	2.8516	2.8676	1.0918	2.7648	2.2661	3.1123	3.8599	3.2220	3.1171	1.7612		2.5658	1.7681	3.7691
H16	2.1768	3.0560	4.5572	4.8552	2.8516	2.8676	2.7648	1.0918	3.1123	2.2661	3.2220	3.8599	1.7612	3.1171	2.5658		3.7691	1.7681
H17	2.1738	2.5001	4.7656	5.4190	3.3794	2.7483	1.0917	3.4714	2.9472	4.0430	3.7361	2.5212	3.7756	1.7672	1.7681	3.7691		4.3183
H18	2.1738	2.5001	4.7656	5.4190	3.3794	2.7483	3.4714	1.0917	4.0430	2.9472	2.5212	3.7361	1.7672	3.7756	3.7691	1.7681	4.3183

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	114.128	C1	C6	H11	108.785
C1	C6	H12	108.785	C1	C7	H14	110.442
C1	C7	H15	111.347	C1	C7	H17	111.112
C1	C8	H13	110.442	C1	C8	H16	111.347
C1	C8	H18	111.112	H2	C1	C6	105.912
H2	C1	C7	107.706	H2	C1	C8	107.706
S3	C5	C6	108.269	S3	C5	H9	109.315
S3	C5	H10	109.315	H4	S3	C5	95.981
C5	C6	H11	108.904	C5	C6	H12	108.904
C6	C1	C7	112.186	C6	C1	C8	112.186
C6	C5	H9	110.466	C6	C5	H10	110.466
C7	C1	C8	110.820	H9	C5	H10	108.987
H11	C6	H12	107.106	H13	C8	H16	107.557
H13	C8	H18	108.098	H14	C7	H15	107.557
H14	C7	H17	108.098	H15	C7	H17	108.146
H16	C8	H18	108.146

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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