CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-593.893299
Energy at 298.15K	-593.906001
Nuclear repulsion energy	304.559552

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3009	32.97
2	A'	3034	2997	43.65
3	A'	2981	2945	22.41
4	A'	2960	2924	17.13
5	A'	2954	2918	13.93
6	A'	2943	2907	3.81
7	A'	2612	2580	4.20
8	A'	1437	1419	15.96
9	A'	1430	1412	17.88
10	A'	1416	1398	0.99
11	A'	1406	1388	7.49
12	A'	1352	1335	13.10
13	A'	1326	1310	10.06
14	A'	1292	1276	19.40
15	A'	1213	1198	8.53
16	A'	1171	1157	1.93
17	A'	1118	1104	1.81
18	A'	1004	991	0.80
19	A'	968	956	3.38
20	A'	860	849	0.38
21	A'	793	783	2.79
22	A'	765	756	4.30
23	A'	513	506	2.10
24	A'	365	360	0.34
25	A'	251	248	0.96
26	A'	236	233	0.01
27	A'	183	180	2.19
28	A"	3046	3008	7.36
29	A"	3040	3003	3.87
30	A"	3030	2992	14.15
31	A"	2989	2953	8.35
32	A"	2957	2921	22.12
33	A"	1418	1401	1.01
34	A"	1404	1387	1.06
35	A"	1337	1321	22.86
36	A"	1311	1295	2.50
37	A"	1259	1244	0.00
38	A"	1176	1161	2.65
39	A"	1074	1061	2.50
40	A"	964	952	0.43
41	A"	913	902	1.99
42	A"	887	876	0.42
43	A"	751	742	5.63
44	A"	360	355	0.03
45	A"	228	225	0.37
46	A"	179	177	18.91
47	A"	90	89	0.62
48	A"	49	48	8.02

Unscaled Zero Point Vibrational Energy (zpe) 34044.7 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 33626.0 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 LSDA/6-311G**

A	B	C
0.20046	0.04135	0.03862

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.610	-0.390	0.000
H2	2.540	0.208	0.000
S3	-2.143	1.300	0.000
H4	-3.241	0.500	0.000
C5	-0.904	-0.029	0.000
C6	0.462	0.610	0.000
C7	1.610	-1.249	1.246
C8	1.610	-1.249	-1.246
H9	-1.039	-0.655	0.896
H10	-1.039	-0.655	-0.896
H11	0.550	1.266	-0.886
H12	0.550	1.266	0.886
H13	2.503	-1.892	-1.285
H14	2.503	-1.892	1.285
H15	0.731	-1.916	1.269
H16	0.731	-1.916	-1.269
H17	1.591	-0.636	2.162
H18	1.591	-0.636	-2.162

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1065	4.1156	4.9320	2.5399	1.5221	1.5128	1.5128	2.8083	2.8083	2.1565	2.1565	2.1687	2.1687	2.1704	2.1704	2.1759	2.1759
H2	1.1065		4.8091	5.7892	3.4530	2.1169	2.1306	2.1306	3.7892	3.7892	2.4221	2.4221	2.4616	2.4616	3.0654	3.0654	2.5074	2.5074
S3	4.1156	4.8091		1.3586	1.8161	2.6950	4.7040	4.7040	2.4170	2.4170	2.8351	2.8351	5.7812	5.7812	4.4954	4.4954	4.7291	4.7291
H4	4.9320	5.7892	1.3586		2.3959	3.7051	5.3049	5.3049	2.6435	2.6435	3.9680	3.9680	6.3538	6.3538	4.8192	4.8192	5.4145	5.4145
C5	2.5399	3.4530	1.8161	2.3959		1.5083	3.0596	3.0596	1.1014	1.1014	2.1390	2.1390	4.0907	4.0907	2.8012	2.8012	3.3572	3.3572
C6	1.5221	2.1169	2.6950	3.7051	1.5083		2.5143	2.5143	2.1574	2.1574	1.1059	1.1059	3.4746	3.4746	2.8393	2.8393	2.7386	2.7386
C7	1.5128	2.1306	4.7040	5.3049	3.0596	2.5143		2.4917	2.7366	3.4576	3.4625	2.7521	2.7601	1.1015	1.1038	2.7467	1.1023	3.4625
C8	1.5128	2.1306	4.7040	5.3049	3.0596	2.5143	2.4917		3.4576	2.7366	2.7521	3.4625	1.1015	2.7601	2.7467	1.1038	3.4625	1.1023
H9	2.8083	3.7892	2.4170	2.6435	1.1014	2.1574	2.7366	3.4576		1.7923	3.0640	2.4925	4.3397	3.7718	2.2047	3.0678	2.9188	4.0335
H10	2.8083	3.7892	2.4170	2.6435	1.1014	2.1574	3.4576	2.7366	1.7923		2.4925	3.0640	3.7718	4.3397	3.0678	2.2047	4.0335	2.9188
H11	2.1565	2.4221	2.8351	3.9680	2.1390	1.1059	3.4625	2.7521	3.0640	2.4925		1.7718	3.7340	4.3008	3.8472	3.2097	3.7403	2.5157
H12	2.1565	2.4221	2.8351	3.9680	2.1390	1.1059	2.7521	3.4625	2.4925	3.0640	1.7718		4.3008	3.7340	3.2097	3.8472	2.5157	3.7403
H13	2.1687	2.4616	5.7812	6.3538	4.0907	3.4746	2.7601	1.1015	4.3397	3.7718	3.7340	4.3008		2.5704	3.1094	1.7727	3.7804	1.7824
H14	2.1687	2.4616	5.7812	6.3538	4.0907	3.4746	1.1015	2.7601	3.7718	4.3397	4.3008	3.7340	2.5704		1.7727	3.1094	1.7824	3.7804
H15	2.1704	3.0654	4.4954	4.8192	2.8012	2.8393	1.1038	2.7467	2.2047	3.0678	3.8472	3.2097	3.1094	1.7727		2.5389	1.7820	3.7621
H16	2.1704	3.0654	4.4954	4.8192	2.8012	2.8393	2.7467	1.1038	3.0678	2.2047	3.2097	3.8472	1.7727	3.1094	2.5389		3.7621	1.7820
H17	2.1759	2.5074	4.7291	5.4145	3.3572	2.7386	1.1023	3.4625	2.9188	4.0335	3.7403	2.5157	3.7804	1.7824	1.7820	3.7621		4.3239
H18	2.1759	2.5074	4.7291	5.4145	3.3572	2.7386	3.4625	1.1023	4.0335	2.9188	2.5157	3.7403	1.7824	3.7804	3.7621	1.7820	4.3239

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	113.893	C1	C6	H11	109.265
C1	C6	H12	109.265	C1	C7	H14	111.133
C1	C7	H15	111.131	C1	C7	H17	111.664
C1	C8	H13	111.133	C1	C8	H16	111.131
C1	C8	H18	111.664	H2	C1	C6	106.206
H2	C1	C7	107.854	H2	C1	C8	107.854
S3	C5	C6	107.965	S3	C5	H9	109.426
S3	C5	H10	109.426	H4	S3	C5	96.944
C5	C6	H11	108.847	C5	C6	H12	108.847
C6	C1	C7	111.884	C6	C1	C8	111.884
C6	C5	H9	110.552	C6	C5	H10	110.552
C7	C1	C8	110.883	H9	C5	H10	108.900
H11	C6	H12	106.461	H13	C8	H16	106.998
H13	C8	H18	107.957	H14	C7	H15	106.998
H14	C7	H17	107.957	H15	C7	H17	107.754
H16	C8	H18	107.754

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.289
2	H	0.173
3	S	-0.039
4	H	0.099
5	C	-0.490
6	C	-0.326
7	C	-0.393
8	C	-0.393
9	H	0.199
10	H	0.199
11	H	0.180
12	H	0.180
13	H	0.153
14	H	0.153
15	H	0.143
16	H	0.143
17	H	0.154
18	H	0.154

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

	x	y	z	Total
	0.759	-1.683	0.000	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.988	3.626	0.000
y	3.626	-51.226	0.000
z	0.000	0.000	-49.996

Traceless
	x	y	z
x	4.623	3.626	0.000
y	3.626	-3.234	0.000
z	0.000	0.000	-1.389

Polar
3z²-r²	-2.779
x²-y²	5.238
xy	3.626
xz	0.000
yz	0.000

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

	x	y	z
x	13.465	-1.689	0.000
y	-1.689	11.428	0.000
z	0.000	0.000	10.151

<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/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: LSDA/6-311G**

States and conformations

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