CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-596.075197
Energy at 298.15K	-596.088071
HF Energy	-596.075197
Nuclear repulsion energy	301.176467

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2988	65.36
2	A'	3084	2986	76.10
3	A'	3056	2959	24.59
4	A'	3021	2925	4.04
5	A'	3016	2920	39.61
6	A'	2998	2903	9.02
7	A'	2679	2594	7.00
8	A'	1520	1472	7.16
9	A'	1517	1469	8.72
10	A'	1501	1454	0.51
11	A'	1492	1445	6.53
12	A'	1426	1381	5.74
13	A'	1386	1342	1.01
14	A'	1332	1290	17.95
15	A'	1255	1215	10.02
16	A'	1202	1164	2.09
17	A'	1137	1101	2.74
18	A'	1008	976	0.25
19	A'	976	945	0.84
20	A'	862	835	0.29
21	A'	771	746	0.79
22	A'	746	722	6.45
23	A'	511	495	0.59
24	A'	359	348	0.48
25	A'	239	232	1.06
26	A'	233	225	0.15
27	A'	171	166	1.49
28	A"	3109	3010	16.68
29	A"	3084	2986	17.32
30	A"	3078	2980	11.07
31	A"	3047	2951	15.42
32	A"	3017	2921	35.67
33	A"	1507	1459	0.62
34	A"	1496	1449	0.60
35	A"	1406	1361	5.90
36	A"	1371	1327	2.49
37	A"	1315	1273	0.01
38	A"	1210	1172	3.15
39	A"	1085	1051	0.09
40	A"	971	940	0.12
41	A"	951	921	0.49
42	A"	917	888	0.11
43	A"	761	737	1.82
44	A"	347	336	0.02
45	A"	261	252	15.50
46	A"	222	215	0.38
47	A"	99	96	0.56
48	A"	67	65	2.60

Unscaled Zero Point Vibrational Energy (zpe) 34950.3 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 33842.4 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/cc-pVTZ

A	B	C
0.19787	0.03986	0.03719

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-0.449	0.000
H2	2.543	0.129	0.000
S3	-2.141	1.384	0.000
H4	-3.252	0.626	0.000
C5	-0.932	0.003	0.000
C6	0.477	0.594	0.000
C7	1.612	-1.316	1.264
C8	1.612	-1.316	-1.264
H9	-1.100	-0.608	0.887
H10	-1.100	-0.608	-0.887
H11	0.588	1.237	-0.879
H12	0.588	1.237	0.879
H13	2.499	-1.954	-1.291
H14	2.499	-1.954	1.291
H15	0.737	-1.971	1.302
H16	0.737	-1.971	-1.302
H17	1.613	-0.701	2.168
H18	1.613	-0.701	-2.168

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0957	4.1763	4.9812	2.5842	1.5415	1.5330	1.5330	2.8577	2.8577	2.1594	2.1594	2.1725	2.1725	2.1858	2.1858	2.1822	2.1822
H2	1.0957		4.8485	5.8158	3.4775	2.1174	2.1340	2.1340	3.8208	3.8208	2.4123	2.4123	2.4518	2.4518	3.0605	3.0605	2.5006	2.5006
S3	4.1763	4.8485		1.3450	1.8351	2.7341	4.7929	4.7929	2.4160	2.4160	2.8706	2.8706	5.8597	5.8597	4.6077	4.6077	4.8099	4.8099
H4	4.9812	5.8158	1.3450		2.4017	3.7289	5.3878	5.3878	2.6345	2.6345	3.9864	3.9864	6.4339	6.4339	4.9346	4.9346	5.4886	5.4886
C5	2.5842	3.4775	1.8351	2.4017		1.5284	3.1324	3.1324	1.0898	1.0898	2.1467	2.1467	4.1557	4.1557	2.8944	2.8944	3.4164	3.4164
C6	1.5415	2.1174	2.7341	3.7289	1.5284		2.5565	2.5565	2.1719	2.1719	1.0946	1.0946	3.4999	3.4999	2.8882	2.8882	2.7688	2.7688
C7	1.5330	2.1340	4.7929	5.3878	3.1324	2.5565		2.5278	2.8281	3.5332	3.4871	2.7781	2.7786	1.0927	1.0933	2.7890	1.0931	3.4861
C8	1.5330	2.1340	4.7929	5.3878	3.1324	2.5565	2.5278		3.5332	2.8281	2.7781	3.4871	1.0927	2.7786	2.7890	1.0933	3.4861	1.0931
H9	2.8577	3.8208	2.4160	2.6345	1.0898	2.1719	2.8281	3.5332		1.7743	3.0612	2.5006	4.4167	3.8634	2.3247	3.1662	3.0010	4.0863
H10	2.8577	3.8208	2.4160	2.6345	1.0898	2.1719	3.5332	2.8281	1.7743		2.5006	3.0612	3.8634	4.4167	3.1662	2.3247	4.0863	3.0010
H11	2.1594	2.4123	2.8706	3.9864	2.1467	1.0946	3.4871	2.7781	3.0612	2.5006		1.7573	3.7426	4.3063	3.8819	3.2393	3.7532	2.5434
H12	2.1594	2.4123	2.8706	3.9864	2.1467	1.0946	2.7781	3.4871	2.5006	3.0612	1.7573		4.3063	3.7426	3.2393	3.8819	2.5434	3.7532
H13	2.1725	2.4518	5.8597	6.4339	4.1557	3.4999	2.7786	1.0927	4.4167	3.8634	3.7426	4.3063		2.5820	3.1350	1.7617	3.7837	1.7674
H14	2.1725	2.4518	5.8597	6.4339	4.1557	3.4999	1.0927	2.7786	3.8634	4.4167	4.3063	3.7426	2.5820		1.7617	3.1350	1.7674	3.7837
H15	2.1858	3.0605	4.6077	4.9346	2.8944	2.8882	1.0933	2.7890	2.3247	3.1662	3.8819	3.2393	3.1350	1.7617		2.6044	1.7684	3.7970
H16	2.1858	3.0605	4.6077	4.9346	2.8944	2.8882	2.7890	1.0933	3.1662	2.3247	3.2393	3.8819	1.7617	3.1350	2.6044		3.7970	1.7684
H17	2.1822	2.5006	4.8099	5.4886	3.4164	2.7688	1.0931	3.4861	3.0010	4.0863	3.7532	2.5434	3.7837	1.7674	1.7684	3.7970		4.3351
H18	2.1822	2.5006	4.8099	5.4886	3.4164	2.7688	3.4861	1.0931	4.0863	3.0010	2.5434	3.7532	1.7674	3.7837	3.7970	1.7684	4.3351

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	114.663	C1	C6	H11	108.822
C1	C6	H12	108.822	C1	C7	H14	110.544
C1	C7	H15	111.568	C1	C7	H17	111.290
C1	C8	H13	110.544	C1	C8	H16	111.568
C1	C8	H18	111.290	H2	C1	C6	105.573
H2	C1	C7	107.378	H2	C1	C8	107.378
S3	C5	C6	108.415	S3	C5	H9	108.692
S3	C5	H10	108.692	H4	S3	C5	96.881
C5	C6	H11	108.734	C5	C6	H12	108.734
C6	C1	C7	112.512	C6	C1	C8	112.512
C6	C5	H9	110.997	C6	C5	H10	110.997
C7	C1	C8	111.065	H9	C5	H10	108.989
H11	C6	H12	106.781	H13	C8	H16	107.399
H13	C8	H18	107.911	H14	C7	H15	107.399
H14	C7	H17	107.911	H15	C7	H17	107.961
H16	C8	H18	107.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	H	0.060
3	S	-0.176
4	H	0.070
5	C	-0.122
6	C	-0.100
7	C	-0.218
8	C	-0.218
9	H	0.090
10	H	0.090
11	H	0.070
12	H	0.070
13	H	0.069
14	H	0.069
15	H	0.064
16	H	0.064
17	H	0.070
18	H	0.070

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

	x	y	z	Total
	0.807	-1.558	0.000	1.754
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.566	-1.829	0.000
y	-1.829	11.700	0.000
z	0.000	0.000	10.578

<r²> (average value of r²) Å²

<r²>	310.445
(<r²>)^1/2	17.619

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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