CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-206.142459
Energy at 298.15K	-206.155711
Nuclear repulsion energy	230.984136

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2959	82.82
2	A'	3274	2946	150.60
3	A'	3272	2944	55.65
4	A'	3216	2894	34.25
5	A'	3194	2874	27.34
6	A'	3187	2868	25.17
7	A'	2707	2436	39.73
8	A'	1661	1494	18.09
9	A'	1657	1491	8.54
10	A'	1648	1483	0.11
11	A'	1639	1475	12.60
12	A'	1576	1419	9.71
13	A'	1543	1388	1.74
14	A'	1488	1339	27.51
15	A'	1419	1277	12.93
16	A'	1328	1195	3.93
17	A'	1260	1134	2.67
18	A'	1107	997	1.35
19	A'	1064	958	2.40
20	A'	923	831	3.34
21	A'	822	739	3.18
22	A'	768	691	15.25
23	A'	561	505	0.87
24	A'	409	368	0.77
25	A'	269	242	2.29
26	A'	258	232	0.69
27	A'	198	178	2.30
28	A"	3357	3021	32.30
29	A"	3270	2943	66.21
30	A"	3266	2939	0.03
31	A"	3258	2932	9.19
32	A"	3187	2868	63.49
33	A"	1648	1483	2.52
34	A"	1638	1474	0.74
35	A"	1559	1403	13.17
36	A"	1509	1358	1.26
37	A"	1447	1302	0.02
38	A"	1337	1203	4.80
39	A"	1209	1088	0.24
40	A"	1067	960	0.70
41	A"	1059	953	0.18
42	A"	1019	917	0.21
43	A"	849	764	3.86
44	A"	395	356	0.01
45	A"	245	221	0.11
46	A"	186	167	29.60
47	A"	104	94	1.29
48	A"	63	57	9.63

Unscaled Zero Point Vibrational Energy (zpe) 37702.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 33928.8 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 HF/LANL2DZ

A	B	C
0.19706	0.03885	0.03628

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.123	0.000
H2	2.081	0.487	0.000
S3	-2.689	1.611	0.000
H4	-3.806	0.847	0.000
C5	-1.393	0.236	0.000
C6	0.000	0.878	0.000
C7	1.221	-0.995	1.270
C8	1.221	-0.995	-1.270
H9	-1.554	-0.366	0.880
H10	-1.554	-0.366	-0.880
H11	0.089	1.519	-0.871
H12	0.089	1.519	0.871
H13	2.134	-1.579	-1.301
H14	2.134	-1.579	1.301
H15	0.389	-1.691	1.305
H16	0.389	-1.691	-1.305
H17	1.186	-0.385	2.167
H18	1.186	-0.385	-2.167

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0873	4.2403	5.0800	2.5990	1.5481	1.5411	1.5411	2.8829	2.8829	2.1561	2.1561	2.1735	2.1735	2.1886	2.1886	2.1829	2.1829
H2	1.0873		4.9000	5.8973	3.4831	2.1170	2.1330	2.1330	3.8356	3.8356	2.4066	2.4066	2.4429	2.4429	3.0514	3.0514	2.5016	2.5016
S3	4.2403	4.9000		1.3529	1.8893	2.7869	4.8669	4.8669	2.4432	2.4432	2.9124	2.9124	5.9274	5.9274	4.6984	4.6984	4.8674	4.8674
H4	5.0800	5.8973	1.3529		2.4887	3.8058	5.5019	5.5019	2.7048	2.7048	4.0469	4.0469	6.5473	6.5473	5.0732	5.0732	5.5794	5.5794
C5	2.5990	3.4831	1.8893	2.4887		1.5344	3.1559	3.1559	1.0776	1.0776	2.1457	2.1457	4.1752	4.1752	2.9309	2.9309	3.4254	3.4254
C6	1.5481	2.1170	2.7869	3.8058	1.5344		2.5713	2.5713	2.1764	2.1764	1.0853	1.0853	3.5056	3.5056	2.9078	2.9078	2.7745	2.7745
C7	1.5411	2.1330	4.8669	5.5019	3.1559	2.5713		2.5400	2.8716	3.5657	3.4911	2.7861	2.7909	1.0851	1.0853	2.7945	1.0855	3.4911
C8	1.5411	2.1330	4.8669	5.5019	3.1559	2.5713	2.5400		3.5657	2.8716	2.7861	3.4911	1.0851	2.7909	2.7945	1.0853	3.4911	1.0855
H9	2.8829	3.8356	2.4432	2.7048	1.0776	2.1764	2.8716	3.5657		1.7591	3.0526	2.5007	4.4534	3.9056	2.3895	3.2097	3.0273	4.0974
H10	2.8829	3.8356	2.4432	2.7048	1.0776	2.1764	3.5657	2.8716	1.7591		2.5007	3.0526	3.9056	4.4534	3.2097	2.3895	4.0974	3.0273
H11	2.1561	2.4066	2.9124	4.0469	2.1457	1.0853	3.4911	2.7861	3.0526	2.5007		1.7423	3.7380	4.3020	3.8901	3.2534	3.7498	2.5514
H12	2.1561	2.4066	2.9124	4.0469	2.1457	1.0853	2.7861	3.4911	2.5007	3.0526	1.7423		4.3020	3.7380	3.2534	3.8901	2.5514	3.7498
H13	2.1735	2.4429	5.9274	6.5473	4.1752	3.5056	2.7909	1.0851	4.4534	3.9056	3.7380	4.3020		2.6029	3.1394	1.7494	3.7892	1.7539
H14	2.1735	2.4429	5.9274	6.5473	4.1752	3.5056	1.0851	2.7909	3.9056	4.4534	4.3020	3.7380	2.6029		1.7494	3.1394	1.7539	3.7892
H15	2.1886	3.0514	4.6984	5.0732	2.9309	2.9078	1.0853	2.7945	2.3895	3.2097	3.8901	3.2534	3.1394	1.7494		2.6107	1.7561	3.7947
H16	2.1886	3.0514	4.6984	5.0732	2.9309	2.9078	2.7945	1.0853	3.2097	2.3895	3.2534	3.8901	1.7494	3.1394	2.6107		3.7947	1.7561
H17	2.1829	2.5016	4.8674	5.5794	3.4254	2.7745	1.0855	3.4911	3.0273	4.0974	3.7498	2.5514	3.7892	1.7539	1.7561	3.7947		4.3343
H18	2.1829	2.5016	4.8674	5.5794	3.4254	2.7745	3.4911	1.0855	4.0974	3.0273	2.5514	3.7498	1.7539	3.7892	3.7947	1.7561	4.3343

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	114.941	C1	C6	H11	108.647
C1	C6	H12	108.647	C1	C7	H14	110.511
C1	C7	H15	111.707	C1	C7	H17	111.239
C1	C8	H13	110.511	C1	C8	H16	111.707
C1	C8	H18	111.239	H2	C1	C6	105.560
H2	C1	C7	107.228	H2	C1	C8	107.228
S3	C5	C6	108.528	S3	C5	H9	107.707
S3	C5	H10	107.707	H4	S3	C5	98.931
C5	C6	H11	108.765	C5	C6	H12	108.765
C6	C1	C7	112.686	C6	C1	C8	112.686
C6	C5	H9	111.663	C6	C5	H10	111.663
C7	C1	C8	110.997	H9	C5	H10	109.410
H11	C6	H12	106.773	H13	C8	H16	107.418
H13	C8	H18	107.804	H14	C7	H15	107.418
H14	C7	H17	107.804	H15	C7	H17	107.990
H16	C8	H18	107.990

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	H	0.173
3	S	-0.032
4	H	0.056
5	C	-0.618
6	C	-0.249
7	C	-0.576
8	C	-0.576
9	H	0.225
10	H	0.225
11	H	0.182
12	H	0.182
13	H	0.177
14	H	0.177
15	H	0.163
16	H	0.163
17	H	0.176
18	H	0.176

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

	x	y	z	Total
	0.980	-2.075	0.000	2.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.938	6.105	0.000
y	6.105	-52.914	0.000
z	0.000	0.000	-48.985

Traceless
	x	y	z
x	4.011	6.105	0.000
y	6.105	-4.953	0.000
z	0.000	0.000	0.942

Polar
3z²-r²	1.883
x²-y²	5.976
xy	6.105
xz	0.000
yz	0.000

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

	x	y	z
x	11.636	-1.515	0.000
y	-1.515	9.666	0.000
z	0.000	0.000	7.701

<r²> (average value of r²) Å²

<r²>	236.092
(<r²>)^1/2	15.365

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

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

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