CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-595.551557
Energy at 298.15K	-595.564261
Nuclear repulsion energy	299.716443

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3010	52.92
2	A'	3032	3005	69.20
3	A'	2996	2968	25.37
4	A'	2964	2937	7.25
5	A'	2958	2931	32.90
6	A'	2941	2914	8.08
7	A'	2609	2585	8.40
8	A'	1462	1449	10.87
9	A'	1458	1444	11.38
10	A'	1441	1428	0.35
11	A'	1433	1420	7.17
12	A'	1371	1359	8.18
13	A'	1338	1326	0.77
14	A'	1292	1280	24.88
15	A'	1222	1211	10.91
16	A'	1166	1155	3.36
17	A'	1109	1099	2.92
18	A'	993	984	0.31
19	A'	955	947	2.00
20	A'	846	838	0.48
21	A'	763	756	1.01
22	A'	732	725	6.94
23	A'	508	503	1.03
24	A'	366	362	0.48
25	A'	241	239	1.21
26	A'	233	231	0.07
27	A'	175	173	1.68
28	A"	3052	3024	15.60
29	A"	3035	3008	13.45
30	A"	3027	2999	11.47
31	A"	2992	2965	13.23
32	A"	2960	2933	31.83
33	A"	1447	1434	1.06
34	A"	1435	1422	0.66
35	A"	1351	1339	12.27
36	A"	1324	1312	0.98
37	A"	1274	1262	0.06
38	A"	1178	1167	4.31
39	A"	1066	1057	0.73
40	A"	952	943	0.53
41	A"	923	915	1.61
42	A"	896	887	0.09
43	A"	750	744	4.51
44	A"	355	352	0.03
45	A"	222	220	1.07
46	A"	200	198	18.39
47	A"	96	95	0.95
48	A"	62	62	4.49

Unscaled Zero Point Vibrational Energy (zpe) 34118.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33808.3 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 PBEPBE/6-311G**

A	B	C
0.19630	0.03949	0.03685

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.614	-0.467	0.000
H2	2.555	0.114	0.000
S3	-2.144	1.411	0.000
H4	-3.269	0.649	0.000
C5	-0.936	0.010	0.000
C6	0.481	0.587	0.000
C7	1.614	-1.334	1.268
C8	1.614	-1.334	-1.268
H9	-1.112	-0.603	0.895
H10	-1.112	-0.603	-0.895
H11	0.601	1.237	-0.885
H12	0.601	1.237	0.885
H13	2.507	-1.978	-1.301
H14	2.507	-1.978	1.301
H15	0.734	-1.997	1.310
H16	0.734	-1.997	-1.310
H17	1.613	-0.715	2.180
H18	1.613	-0.715	-2.180

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1059	4.2013	5.0091	2.5951	1.5476	1.5364	1.5364	2.8728	2.8728	2.1709	2.1709	2.1849	2.1849	2.1975	2.1975	2.1938	2.1938
H2	1.1059		4.8750	5.8488	3.4935	2.1275	2.1427	2.1427	3.8425	3.8425	2.4215	2.4215	2.4642	2.4642	3.0799	3.0799	2.5152	2.5152
S3	4.2013	4.8750		1.3588	1.8494	2.7513	4.8236	4.8236	2.4336	2.4336	2.8891	2.8891	5.9000	5.9000	4.6487	4.6487	4.8356	4.8356
H4	5.0091	5.8488	1.3588		2.4183	3.7506	5.4209	5.4209	2.6497	2.6497	4.0129	4.0129	6.4774	6.4774	4.9738	4.9738	5.5174	5.5174
C5	2.5951	3.4935	1.8494	2.4183		1.5306	3.1500	3.1500	1.0991	1.0991	2.1566	2.1566	4.1839	4.1839	2.9212	2.9212	3.4316	3.4316
C6	1.5476	2.1275	2.7513	3.7506	1.5306		2.5658	2.5658	2.1808	2.1808	1.1042	1.1042	3.5182	3.5182	2.9076	2.9076	2.7796	2.7796
C7	1.5364	2.1427	4.8236	5.4209	3.1500	2.5658		2.5370	2.8472	3.5564	3.5032	2.7897	2.7958	1.1014	1.1024	2.8036	1.1018	3.5034
C8	1.5364	2.1427	4.8236	5.4209	3.1500	2.5658	2.5370		3.5564	2.8472	2.7897	3.5032	1.1014	2.7958	2.8036	1.1024	3.5034	1.1018
H9	2.8728	3.8425	2.4336	2.6497	1.0991	2.1808	2.8472	3.5564		1.7903	3.0801	2.5137	4.4512	3.8927	2.3500	3.1955	3.0146	4.1100
H10	2.8728	3.8425	2.4336	2.6497	1.0991	2.1808	3.5564	2.8472	1.7903		2.5137	3.0801	3.8927	4.4512	3.1955	2.3500	4.1100	3.0146
H11	2.1709	2.4215	2.8891	4.0129	2.1566	1.1042	3.5032	2.7897	3.0801	2.5137		1.7696	3.7606	4.3299	3.9099	3.2638	3.7714	2.5512
H12	2.1709	2.4215	2.8891	4.0129	2.1566	1.1042	2.7897	3.5032	2.5137	3.0801	1.7696		4.3299	3.7606	3.2638	3.9099	2.5512	3.7714
H13	2.1849	2.4642	5.9000	6.4774	4.1839	3.5182	2.7958	1.1014	4.4512	3.8927	3.7606	4.3299		2.6028	3.1560	1.7729	3.8097	1.7797
H14	2.1849	2.4642	5.9000	6.4774	4.1839	3.5182	1.1014	2.7958	3.8927	4.4512	4.3299	3.7606	2.6028		1.7729	3.1560	1.7797	3.8097
H15	2.1975	3.0799	4.6487	4.9738	2.9212	2.9076	1.1024	2.8036	2.3500	3.1955	3.9099	3.2638	3.1560	1.7729		2.6192	1.7811	3.8198
H16	2.1975	3.0799	4.6487	4.9738	2.9212	2.9076	2.8036	1.1024	3.1955	2.3500	3.2638	3.9099	1.7729	3.1560	2.6192		3.8198	1.7811
H17	2.1938	2.5152	4.8356	5.5174	3.4316	2.7796	1.1018	3.5034	3.0146	4.1100	3.7714	2.5512	3.8097	1.7797	1.7811	3.8198		4.3595
H18	2.1938	2.5152	4.8356	5.5174	3.4316	2.7796	3.5034	1.1018	4.1100	3.0146	2.5512	3.7714	1.7797	3.8097	3.8198	1.7811	4.3595

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	114.928	C1	C6	H11	108.745
C1	C6	H12	108.745	C1	C7	H14	110.770
C1	C7	H15	111.714	C1	C7	H17	111.450
C1	C8	H13	110.770	C1	C8	H16	111.714
C1	C8	H18	111.450	H2	C1	C6	105.383
H2	C1	C7	107.244	H2	C1	C8	107.244
S3	C5	C6	108.611	S3	C5	H9	108.565
S3	C5	H10	108.565	H4	S3	C5	96.644
C5	C6	H11	108.793	C5	C6	H12	108.793
C6	C1	C7	112.598	C6	C1	C8	112.598
C6	C5	H9	110.987	C6	C5	H10	110.987
C7	C1	C8	111.300	H9	C5	H10	109.061
H11	C6	H12	106.511	H13	C8	H16	107.125
H13	C8	H18	107.763	H14	C7	H15	107.125
H14	C7	H17	107.763	H15	C7	H17	107.817
H16	C8	H18	107.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	H	0.138
3	S	-0.058
4	H	0.084
5	C	-0.408
6	C	-0.252
7	C	-0.308
8	C	-0.308
9	H	0.171
10	H	0.171
11	H	0.145
12	H	0.145
13	H	0.123
14	H	0.123
15	H	0.116
16	H	0.116
17	H	0.123
18	H	0.123

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.752	-1.712	0.000	1.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.020	3.660	0.000
y	3.660	-51.492	0.000
z	0.000	0.000	-49.953

Traceless
	x	y	z
x	4.702	3.660	0.000
y	3.660	-3.505	0.000
z	0.000	0.000	-1.197

Polar
3z²-r²	-2.394
x²-y²	5.472
xy	3.660
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.375	-1.845	0.000
y	-1.845	11.547	0.000
z	0.000	0.000	10.133

<r²> (average value of r²) Å²

<r²>	313.483
(<r²>)^1/2	17.705

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

using model chemistry: PBEPBE/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-Butanethiol, 3-methyl-)

using model chemistry: PBEPBE/6-311G**

States and conformations

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