CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-593.839600
Energy at 298.15K	-593.852221
Nuclear repulsion energy	303.897404

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3025	33.43
2	A'	3046	3012	41.14
3	A'	2991	2957	19.31
4	A'	2968	2935	30.28
5	A'	2965	2931	1.99
6	A'	2954	2920	6.04
7	A'	2613	2584	2.30
8	A'	1412	1396	11.88
9	A'	1409	1393	15.29
10	A'	1392	1376	0.86
11	A'	1385	1369	6.32
12	A'	1335	1320	13.50
13	A'	1307	1292	7.96
14	A'	1279	1265	15.16
15	A'	1181	1168	2.98
16	A'	1163	1150	1.36
17	A'	1108	1096	0.92
18	A'	995	984	0.71
19	A'	964	953	2.17
20	A'	852	842	0.12
21	A'	792	783	2.96
22	A'	761	752	4.16
23	A'	510	504	1.69
24	A'	366	362	0.29
25	A'	249	247	1.01
26	A'	238	235	0.03
27	A'	182	180	1.87
28	A"	3060	3025	7.03
29	A"	3056	3021	2.80
30	A"	3042	3008	12.24
31	A"	3004	2970	10.60
32	A"	2963	2930	23.38
33	A"	1396	1380	0.49
34	A"	1381	1365	1.08
35	A"	1327	1312	18.62
36	A"	1291	1276	2.42
37	A"	1238	1224	0.11
38	A"	1163	1150	0.90
39	A"	1058	1046	1.12
40	A"	956	946	0.01
41	A"	903	892	0.88
42	A"	873	863	0.46
43	A"	733	724	2.99
44	A"	360	356	0.03
45	A"	221	219	0.20
46	A"	165	163	10.66
47	A"	90	89	0.49
48	A"	38	37	7.39

Unscaled Zero Point Vibrational Energy (zpe) 33896.5 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 33513.5 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 LSDA/aug-cc-pVDZ

A	B	C
0.19971	0.04121	0.03850

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-0.392	0.000
H2	2.546	0.209	0.000
S3	-2.146	1.303	0.000
H4	-3.254	0.503	0.000
C5	-0.904	-0.030	0.000
C6	0.464	0.610	0.000
C7	1.612	-1.250	1.247
C8	1.612	-1.250	-1.247
H9	-1.043	-0.658	0.900
H10	-1.043	-0.658	-0.900
H11	0.552	1.269	-0.890
H12	0.552	1.269	0.890
H13	2.508	-1.898	-1.285
H14	2.508	-1.898	1.285
H15	0.727	-1.919	1.271
H16	0.727	-1.919	-1.271
H17	1.596	-0.635	2.168
H18	1.596	-0.635	-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		1.1115	4.1223	4.9472	2.5414	1.5234	1.5143	1.5143	2.8156	2.8156	2.1618	2.1618	2.1738	2.1738	2.1743	2.1743	2.1814	2.1814
H2	1.1115		4.8184	5.8078	3.4587	2.1206	2.1355	2.1355	3.8008	3.8008	2.4276	2.4276	2.4689	2.4689	3.0746	3.0746	2.5129	2.5129
S3	4.1223	4.8184		1.3663	1.8221	2.7006	4.7113	4.7113	2.4236	2.4236	2.8412	2.8412	5.7934	5.7934	4.4996	4.4996	4.7388	4.7388
H4	4.9472	5.8078	1.3663		2.4097	3.7195	5.3202	5.3202	2.6549	2.6549	3.9827	3.9827	6.3736	6.3736	4.8297	4.8297	5.4328	5.4328
C5	2.5414	3.4587	1.8221	2.4097		1.5103	3.0616	3.0616	1.1065	1.1065	2.1444	2.1444	4.0971	4.0971	2.8000	2.8000	3.3636	3.3636
C6	1.5234	2.1206	2.7006	3.7195	1.5103		2.5167	2.5167	2.1655	2.1655	1.1108	1.1108	3.4817	3.4817	2.8420	2.8420	2.7439	2.7439
C7	1.5143	2.1355	4.7113	5.3202	3.0616	2.5167		2.4947	2.7418	3.4654	3.4696	2.7564	2.7639	1.1069	1.1090	2.7512	1.1076	3.4703
C8	1.5143	2.1355	4.7113	5.3202	3.0616	2.5167	2.4947		3.4654	2.7418	2.7564	3.4696	1.1069	2.7639	2.7512	1.1090	3.4703	1.1076
H9	2.8156	3.8008	2.4236	2.6549	1.1065	2.1655	2.7418	3.4654		1.8006	3.0760	2.5013	4.3504	3.7811	2.2039	3.0712	2.9275	4.0468
H10	2.8156	3.8008	2.4236	2.6549	1.1065	2.1655	3.4654	2.7418	1.8006		2.5013	3.0760	3.7811	4.3504	3.0712	2.2039	4.0468	2.9275
H11	2.1618	2.4276	2.8412	3.9827	2.1444	1.1108	3.4696	2.7564	3.0760	2.5013		1.7801	3.7436	4.3117	3.8546	3.2148	3.7501	2.5190
H12	2.1618	2.4276	2.8412	3.9827	2.1444	1.1108	2.7564	3.4696	2.5013	3.0760	1.7801		4.3117	3.7436	3.2148	3.8546	2.5190	3.7501
H13	2.1738	2.4689	5.7934	6.3736	4.0971	3.4817	2.7639	1.1069	4.3504	3.7811	3.7436	4.3117		2.5710	3.1157	1.7817	3.7888	1.7911
H14	2.1738	2.4689	5.7934	6.3736	4.0971	3.4817	1.1069	2.7639	3.7811	4.3504	4.3117	3.7436	2.5710		1.7817	3.1157	1.7911	3.7888
H15	2.1743	3.0746	4.4996	4.8297	2.8000	2.8420	1.1090	2.7512	2.2039	3.0712	3.8546	3.2148	3.1157	1.7817		2.5410	1.7915	3.7718
H16	2.1743	3.0746	4.4996	4.8297	2.8000	2.8420	2.7512	1.1090	3.0712	2.2039	3.2148	3.8546	1.7817	3.1157	2.5410		3.7718	1.7915
H17	2.1814	2.5129	4.7388	5.4328	3.3636	2.7439	1.1076	3.4703	2.9275	4.0468	3.7501	2.5190	3.7888	1.7911	1.7915	3.7718		4.3356
H18	2.1814	2.5129	4.7388	5.4328	3.3636	2.7439	3.4703	1.1076	4.0468	2.9275	2.5190	3.7501	1.7911	3.7888	3.7718	1.7915	4.3356

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	113.805	C1	C6	H11	109.302
C1	C6	H12	109.302	C1	C7	H14	111.112
C1	C7	H15	111.024	C1	C7	H17	111.668
C1	C8	H13	111.112	C1	C8	H16	111.024
C1	C8	H18	111.668	H2	C1	C6	106.136
H2	C1	C7	107.856	H2	C1	C8	107.856
S3	C5	C6	107.908	S3	C5	H9	109.252
S3	C5	H10	109.252	H4	S3	C5	97.156
C5	C6	H11	108.841	C5	C6	H12	108.841
C6	C1	C7	111.893	C6	C1	C8	111.893
C6	C5	H9	110.749	C6	C5	H10	110.749
C7	C1	C8	110.925	H9	C5	H10	108.901
H11	C6	H12	106.493	H13	C8	H16	107.039
H13	C8	H18	107.959	H14	C7	H15	107.039
H14	C7	H17	107.959	H15	C7	H17	107.844
H16	C8	H18	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.548
2	H	-0.411
3	S	0.234
4	H	0.019
5	C	0.609
6	C	0.955
7	C	1.034
8	C	1.034
9	H	-0.363
10	H	-0.363
11	H	-0.427
12	H	-0.427
13	H	-0.262
14	H	-0.262
15	H	-0.197
16	H	-0.197
17	H	-0.214
18	H	-0.214

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

	x	y	z	Total
	0.878	-1.525	0.000	1.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.679	3.520	0.000
y	3.520	-51.021	0.000
z	0.000	0.000	-49.900

Traceless
	x	y	z
x	3.781	3.520	0.000
y	3.520	-2.732	0.000
z	0.000	0.000	-1.050

Polar
3z²-r²	-2.099
x²-y²	4.342
xy	3.520
xz	0.000
yz	0.000

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

	x	y	z
x	15.028	-1.819	0.000
y	-1.819	12.868	0.000
z	0.000	0.000	12.389

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

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: LSDA/aug-cc-pVDZ

States and conformations

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