CCCBDB calculation results Page

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

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-587.021700
Energy at 298.15K	-587.034273
Nuclear repulsion energy	301.351671

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3106	0.43
2	A'	3466	3104	1.39
3	A'	3346	2997	1.81
4	A'	3318	2971	1.75
5	A'	3295	2950	0.86
6	A'	3288	2944	3.05
7	A'	2945	2637	20.37
8	A'	1655	1482	7.47
9	A'	1648	1476	9.41
10	A'	1645	1473	3.90
11	A'	1623	1453	3.74
12	A'	1539	1378	6.63
13	A'	1481	1326	0.29
14	A'	1444	1293	16.11
15	A'	1351	1210	2.82
16	A'	1292	1157	4.92
17	A'	1224	1096	5.23
18	A'	1105	990	2.24
19	A'	1069	957	6.12
20	A'	992	888	0.28
21	A'	894	800	3.11
22	A'	856	766	2.01
23	A'	551	494	4.20
24	A'	380	340	0.43
25	A'	260	233	1.38
26	A'	228	204	0.28
27	A'	188	169	1.12
28	A"	3467	3105	0.11
29	A"	3465	3103	0.03
30	A"	3426	3068	1.64
31	A"	3392	3038	2.51
32	A"	3295	2951	1.51
33	A"	1647	1475	1.02
34	A"	1640	1468	0.41
35	A"	1525	1366	9.48
36	A"	1468	1315	1.57
37	A"	1385	1240	0.00
38	A"	1293	1158	1.82
39	A"	1173	1051	0.42
40	A"	1053	943	0.14
41	A"	1026	919	0.94
42	A"	993	889	2.72
43	A"	816	731	5.92
44	A"	365	327	0.20
45	A"	240	215	13.00
46	A"	219	196	2.36
47	A"	104	93	0.59
48	A"	59	53	1.21

Unscaled Zero Point Vibrational Energy (zpe) 38299.3 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 34297.0 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/STO-3G

A	B	C
0.19455	0.04037	0.03773

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.650	-0.354	0.000
H2	2.579	0.248	0.000
S3	-2.209	1.251	0.000
H4	-3.230	0.346	0.000
C5	-0.917	-0.027	0.000
C6	0.467	0.649	0.000
C7	1.650	-1.230	1.267
C8	1.650	-1.230	-1.267
H9	-1.003	-0.676	0.891
H10	-1.003	-0.676	-0.891
H11	0.551	1.298	-0.890
H12	0.551	1.298	0.890
H13	2.540	-1.876	-1.285
H14	2.540	-1.876	1.285
H15	0.758	-1.874	1.291
H16	0.758	-1.874	-1.291
H17	1.653	-0.604	2.172
H18	1.653	-0.604	-2.172

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1071	4.1797	4.9301	2.5871	1.5509	1.5407	1.5407	2.8167	2.8167	2.1742	2.1742	2.1822	2.1822	2.1848	2.1848	2.1864	2.1864
H2	1.1071		4.8928	5.8106	3.5068	2.1503	2.1573	2.1573	3.8050	3.8050	2.4512	2.4512	2.4828	2.4828	3.0799	3.0799	2.5103	2.5103
S3	4.1797	4.8928		1.3645	1.8181	2.7432	4.7599	4.7599	2.4418	2.4418	2.9009	2.9009	5.8301	5.8301	4.4984	4.4984	4.8038	4.8038
H4	4.9301	5.8106	1.3645		2.3436	3.7097	5.2825	5.2825	2.6075	2.6075	3.9998	3.9998	6.3156	6.3156	4.7432	4.7432	5.4282	5.4282
C5	2.5871	3.5068	1.8181	2.3436		1.5401	3.1047	3.1047	1.1053	1.1053	2.1685	2.1685	4.1254	4.1254	2.8072	2.8072	3.4135	3.4135
C6	1.5509	2.1503	2.7432	3.7097	1.5401		2.5568	2.5568	2.1701	2.1701	1.1044	1.1044	3.5112	3.5112	2.8491	2.8491	2.7740	2.7740
C7	1.5407	2.1573	4.7599	5.2825	3.1047	2.5568		2.5343	2.7359	3.4642	3.5002	2.7822	2.7789	1.1003	1.1002	2.7849	1.1005	3.4958
C8	1.5407	2.1573	4.7599	5.2825	3.1047	2.5568	2.5343		3.4642	2.7359	2.7822	3.5002	1.1003	2.7789	2.7849	1.1002	3.4958	1.1005
H9	2.8167	3.8050	2.4418	2.6075	1.1053	2.1701	2.7359	3.4642		1.7817	3.0792	2.5120	4.3275	3.7615	2.1668	3.0490	2.9493	4.0545
H10	2.8167	3.8050	2.4418	2.6075	1.1053	2.1701	3.4642	2.7359	1.7817		2.5120	3.0792	3.7615	4.3275	3.0490	2.1668	4.0545	2.9493
H11	2.1742	2.4512	2.9009	3.9998	2.1685	1.1044	3.5002	2.7822	3.0792	2.5120		1.7799	3.7668	4.3315	3.8548	3.2035	3.7692	2.5445
H12	2.1742	2.4512	2.9009	3.9998	2.1685	1.1044	2.7822	3.5002	2.5120	3.0792	1.7799		4.3315	3.7668	3.2035	3.8548	2.5445	3.7692
H13	2.1822	2.4828	5.8301	6.3156	4.1254	3.5112	2.7789	1.1003	4.3275	3.7615	3.7668	4.3315		2.5694	3.1325	1.7823	3.7890	1.7872
H14	2.1822	2.4828	5.8301	6.3156	4.1254	3.5112	1.1003	2.7789	3.7615	4.3275	4.3315	3.7668	2.5694		1.7823	3.1325	1.7872	3.7890
H15	2.1848	3.0799	4.4984	4.7432	2.8072	2.8491	1.1002	2.7849	2.1668	3.0490	3.8548	3.2035	3.1325	1.7823		2.5826	1.7857	3.7958
H16	2.1848	3.0799	4.4984	4.7432	2.8072	2.8491	2.7849	1.1002	3.0490	2.1668	3.2035	3.8548	1.7823	3.1325	2.5826		3.7958	1.7857
H17	2.1864	2.5103	4.8038	5.4282	3.4135	2.7740	1.1005	3.4958	2.9493	4.0545	3.7692	2.5445	3.7890	1.7872	1.7857	3.7958		4.3442
H18	2.1864	2.5103	4.8038	5.4282	3.4135	2.7740	3.4958	1.1005	4.0545	2.9493	2.5445	3.7692	1.7872	3.7890	3.7958	1.7857	4.3442

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	113.646	C1	C6	H11	108.762
C1	C6	H12	108.762	C1	C7	H14	110.319
C1	C7	H15	110.535	C1	C7	H17	110.648
C1	C8	H13	110.319	C1	C8	H16	110.535
C1	C8	H18	110.648	H2	C1	C6	106.799
H2	C1	C7	108.001	H2	C1	C8	108.001
S3	C5	C6	109.267	S3	C5	H9	110.921
S3	C5	H10	110.921	H4	S3	C5	93.759
C5	C6	H11	109.055	C5	C6	H12	109.055
C6	C1	C7	111.584	C6	C1	C8	111.584
C6	C5	H9	109.134	C6	C5	H10	109.134
C7	C1	C8	110.662	H9	C5	H10	107.416
H11	C6	H12	107.375	H13	C8	H16	108.186
H13	C8	H18	108.600	H14	C7	H15	108.186
H14	C7	H17	108.600	H15	C7	H17	108.480
H16	C8	H18	108.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	H	0.089
3	S	0.051
4	H	0.003
5	C	-0.251
6	C	-0.173
7	C	-0.275
8	C	-0.275
9	H	0.090
10	H	0.090
11	H	0.091
12	H	0.091
13	H	0.091
14	H	0.091
15	H	0.088
16	H	0.088
17	H	0.091
18	H	0.091

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

	x	y	z	Total
	0.181	-1.043	0.000	1.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.126	2.483	0.000
y	2.483	-44.433	0.000
z	0.000	0.000	-43.276

Traceless
	x	y	z
x	2.728	2.483	0.000
y	2.483	-2.232	0.000
z	0.000	0.000	-0.496

Polar
3z²-r²	-0.991
x²-y²	3.307
xy	2.483
xz	0.000
yz	0.000

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

	x	y	z
x	6.126	-0.544	0.000
y	-0.544	4.864	0.000
z	0.000	0.000	4.029

<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/STO-3G

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/STO-3G

States and conformations

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