CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-595.994863
Energy at 298.15K	-596.007553
HF Energy	-595.994863
Nuclear repulsion energy	305.002381

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3005	20.86
2	A	3108	2999	35.35
3	A	3103	2995	39.19
4	A	3101	2992	57.45
5	A	3094	2986	20.32
6	A	3050	2943	29.74
7	A	3046	2940	13.53
8	A	3031	2925	25.81
9	A	3026	2920	35.17
10	A	3014	2909	22.90
11	A	3007	2902	4.19
12	A	2703	2608	7.86
13	A	1519	1466	4.90
14	A	1513	1460	5.26
15	A	1510	1458	1.56
16	A	1508	1455	4.29
17	A	1494	1442	0.96
18	A	1485	1433	5.23
19	A	1418	1368	4.52
20	A	1417	1368	1.48
21	A	1383	1335	4.08
22	A	1370	1322	1.38
23	A	1325	1279	3.31
24	A	1303	1257	9.62
25	A	1264	1220	13.42
26	A	1226	1183	7.17
27	A	1177	1136	0.70
28	A	1141	1101	3.72
29	A	1076	1038	0.86
30	A	1035	999	0.61
31	A	1022	986	1.73
32	A	972	938	4.36
33	A	934	902	0.43
34	A	885	854	2.82
35	A	863	833	0.72
36	A	790	762	0.47
37	A	775	748	8.20
38	A	713	688	1.21
39	A	441	426	0.07
40	A	386	372	0.12
41	A	364	352	1.01
42	A	245	236	0.08
43	A	234	226	0.42
44	A	200	193	0.69
45	A	190	183	1.92
46	A	169	163	14.08
47	A	94	91	0.26
48	A	65	63	5.60

Unscaled Zero Point Vibrational Energy (zpe) 34950.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33727.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.14806	0.04997	0.04002

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.902	0.005
H2	-1.025	2.084	-0.332
H3	0.049	2.144	1.073
H4	0.659	2.596	-0.528
S5	-2.212	-0.407	-0.165
H6	-2.686	-1.498	0.459
C7	-0.489	-0.545	0.473
H8	-0.496	-0.348	1.550
H9	-0.158	-1.571	0.302
C10	0.433	0.451	-0.244
H11	0.371	0.248	-1.323
C12	2.519	-1.095	-0.208
H13	3.579	-1.125	0.063
H14	2.034	-1.943	0.286
H15	2.446	-1.252	-1.290
C16	1.898	0.246	0.197
H17	2.492	1.058	-0.242
H18	1.967	0.375	1.286

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0944	1.0969	1.0952	3.2027	4.3566	2.5393	2.7746	3.4896	1.5347	2.1528	3.9203	4.6878	4.3588	4.1958	2.5252	2.6417	2.8003
H2	1.0944		1.7694	1.7712	2.7647	4.0264	2.8012	3.1202	3.8098	2.1912	2.5105	4.7624	5.6263	5.0948	4.9087	3.4924	3.6644	3.8066
H3	1.0969	1.7694		1.7721	3.6274	4.5958	2.8082	2.5960	3.8008	2.1800	3.0727	4.2703	4.9170	4.6119	4.7820	2.7907	2.9792	2.6184
H4	1.0952	1.7712	1.7721		4.1709	5.3780	3.4913	3.7846	4.3272	2.1760	2.4956	4.1455	4.7671	4.8124	4.3109	2.7532	2.4095	3.1523
S5	3.2027	2.7647	3.6274	4.1709		1.3428	1.8421	2.4266	2.4067	2.7820	2.9059	4.7811	5.8404	4.5377	4.8657	4.1772	4.9277	4.4924
H6	4.3566	4.0264	4.5958	5.3780	1.3428		2.3940	2.7026	2.5337	3.7440	3.9458	5.2628	6.2889	4.7437	5.4270	4.9111	5.8166	5.0830
C7	2.5393	2.8012	2.8082	3.4913	1.8421	2.3940		1.0951	1.0917	1.5351	2.1432	3.1329	4.1305	2.8906	3.4959	2.5300	3.4598	2.7462
H8	2.7746	3.1202	2.5960	3.7846	2.4266	2.7026	1.0951		1.7796	2.1726	3.0593	3.5689	4.4076	3.2467	4.1875	2.8134	3.7572	2.5805
H9	3.4896	3.8098	3.8008	4.3272	2.4067	2.5337	1.0917	1.7796		2.1762	2.4959	2.7665	3.7717	2.2233	3.0684	2.7462	3.7727	3.0448
C10	1.5347	2.1912	2.1800	2.1760	2.7820	3.7440	1.5351	2.1726	2.1762		1.0992	2.5963	3.5323	2.9282	2.8363	1.5431	2.1467	2.1680
H11	2.1528	2.5105	3.0727	2.4956	2.9059	3.9458	2.1432	3.0593	2.4959	1.0992		2.7675	3.7545	3.1865	2.5603	2.1537	2.5144	3.0607
C12	3.9203	4.7624	4.2703	4.1455	4.7811	5.2628	3.1329	3.5689	2.7665	2.5963	2.7675		1.0948	1.0950	1.0961	1.5326	2.1538	2.1670
H13	4.6878	5.6263	4.9170	4.7671	5.8404	6.2889	4.1305	4.4076	3.7717	3.5323	3.7545	1.0948		1.7631	1.7694	2.1744	2.4584	2.5194
H14	4.3588	5.0948	4.6119	4.8124	4.5377	4.7437	2.8906	3.2467	2.2233	2.9282	3.1865	1.0950	1.7631		1.7694	2.1959	3.0820	2.5254
H15	4.1958	4.9087	4.7820	4.3109	4.8657	5.4270	3.4959	4.1875	3.0684	2.8363	2.5603	1.0961	1.7694	1.7694		2.1811	2.5380	3.0842
C16	2.5252	3.4924	2.7907	2.7532	4.1772	4.9111	2.5300	2.8134	2.7462	1.5431	2.1537	1.5326	2.1744	2.1959	2.1811		1.0975	1.0991
H17	2.6417	3.6644	2.9792	2.4095	4.9277	5.8166	3.4598	3.7572	3.7727	2.1467	2.5144	2.1538	2.4584	3.0820	2.5380	1.0975		1.7541
H18	2.8003	3.8066	2.6184	3.1523	4.4924	5.0830	2.7462	2.5805	3.0448	2.1680	3.0607	2.1670	2.5194	2.5254	3.0842	1.0991	1.7541

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.622	C1	C10	H11	108.513
C1	C10	C16	110.260	H2	C1	H3	107.693
H2	C1	H4	107.977	H2	C1	C10	111.814
H3	C1	H4	107.881	H3	C1	C10	110.769
H4	C1	C10	110.557	S5	C7	H8	108.736
S5	C7	H9	107.468	S5	C7	C10	110.597
H6	S5	C7	96.205	C7	C10	H11	107.747
C7	C10	C16	110.559	H8	C7	H9	108.942
H8	C7	C10	110.266	H9	C7	C10	110.756
C10	C16	C12	115.162	C10	C16	H17	107.575
C10	C16	H18	109.120	H11	C10	C16	108.015
C12	C16	H17	108.824	C12	C16	H18	109.757
H13	C12	H14	107.249	H13	C12	H15	107.724
H13	C12	C16	110.599	H14	C12	H15	107.711
H14	C12	C16	112.304	H15	C12	C16	111.051
H17	C16	H18	105.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: TPSSh/6-31G(2df,p)

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, 2-methyl-)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)