CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-593.738006
Energy at 298.15K	-593.751267
Nuclear repulsion energy	299.015939

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2960	79.89
2	A'	3273	2947	141.90
3	A'	3270	2945	60.68
4	A'	3214	2894	33.56
5	A'	3193	2875	28.94
6	A'	3185	2868	23.54
7	A'	2664	2399	38.59
8	A'	1661	1495	18.08
9	A'	1657	1492	9.04
10	A'	1648	1484	0.06
11	A'	1639	1476	12.18
12	A'	1576	1419	9.79
13	A'	1543	1389	1.66
14	A'	1488	1340	27.13
15	A'	1418	1277	12.33
16	A'	1328	1195	4.00
17	A'	1261	1135	2.49
18	A'	1108	998	1.39
19	A'	1064	958	2.19
20	A'	925	833	3.07
21	A'	822	740	3.04
22	A'	765	689	16.26
23	A'	561	505	0.93
24	A'	409	368	0.76
25	A'	269	242	2.23
26	A'	258	232	0.67
27	A'	198	178	2.09
28	A"	3356	3021	31.30
29	A"	3268	2943	62.36
30	A"	3265	2939	0.04
31	A"	3255	2931	10.60
32	A"	3186	2869	62.63
33	A"	1648	1484	2.46
34	A"	1638	1475	0.79
35	A"	1558	1403	13.48
36	A"	1508	1358	1.50
37	A"	1447	1303	0.00
38	A"	1337	1204	4.51
39	A"	1209	1088	0.31
40	A"	1067	961	0.59
41	A"	1059	954	0.15
42	A"	1020	918	0.26
43	A"	850	765	3.64
44	A"	395	356	0.01
45	A"	245	221	0.13
46	A"	189	170	27.91
47	A"	104	94	1.20
48	A"	64	58	8.85

Unscaled Zero Point Vibrational Energy (zpe) 37674.4 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33922.0 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 HF/SDD

A	B	C
0.19713	0.03890	0.03633

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.546	0.686	0.000
H2	1.886	1.718	0.000
S3	-2.574	-0.300	0.000
H4	-2.992	-1.587	0.000
C5	-0.712	-0.602	0.000
C6	0.000	0.757	0.000
C7	2.110	0.019	1.270
C8	2.110	0.019	-1.270
H9	-0.472	-1.176	0.880
H10	-0.472	-1.176	-0.880
H11	-0.321	1.319	-0.871
H12	-0.321	1.319	0.871
H13	3.190	0.114	-1.301
H14	3.190	0.114	1.301
H15	1.875	-1.040	1.305
H16	1.875	-1.040	-1.305
H17	1.710	0.481	2.167
H18	1.710	0.481	-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	4.2368	5.0753	2.5992	1.5479	1.5409	1.5409	2.8832	2.8832	2.1561	2.1561	2.1735	2.1735	2.1882	2.1882	2.1827	2.1827
H2	1.0873		4.8962	5.8926	3.4833	2.1172	2.1330	2.1330	3.8358	3.8358	2.4069	2.4069	2.4431	2.4431	3.0513	3.0513	2.5015	2.5015
S3	4.2368	4.8962		1.3528	1.8869	2.7830	4.8637	4.8637	2.4415	2.4415	2.9081	2.9081	5.9242	5.9242	4.6954	4.6954	4.8641	4.8641
H4	5.0753	5.8926	1.3528		2.4839	3.8008	5.4972	5.4972	2.7004	2.7004	4.0418	4.0418	6.5426	6.5426	5.0684	5.0684	5.5748	5.5748
C5	2.5992	3.4833	1.8869	2.4839		1.5342	3.1558	3.1558	1.0775	1.0775	2.1452	2.1452	4.1751	4.1751	2.9302	2.9302	3.4252	3.4252
C6	1.5479	2.1172	2.7830	3.8008	1.5342		2.5708	2.5708	2.1759	2.1759	1.0854	1.0854	3.5053	3.5053	2.9066	2.9066	2.7741	2.7741
C7	1.5409	2.1330	4.8637	5.4972	3.1558	2.5708		2.5396	2.8717	3.5657	3.4908	2.7858	2.7907	1.0851	1.0852	2.7939	1.0855	3.4907
C8	1.5409	2.1330	4.8637	5.4972	3.1558	2.5708	2.5396		3.5657	2.8717	2.7858	3.4908	1.0851	2.7907	2.7939	1.0852	3.4907	1.0855
H9	2.8832	3.8358	2.4415	2.7004	1.0775	2.1759	2.8717	3.5657		1.7593	3.0520	2.4999	4.4534	3.9056	2.3891	3.2093	3.0271	4.0973
H10	2.8832	3.8358	2.4415	2.7004	1.0775	2.1759	3.5657	2.8717	1.7593		2.4999	3.0520	3.9056	4.4534	3.2093	2.3891	4.0973	3.0271
H11	2.1561	2.4069	2.9081	4.0418	2.1452	1.0854	3.4908	2.7858	3.0520	2.4999		1.7423	3.7378	4.3019	3.8891	3.2524	3.7495	2.5510
H12	2.1561	2.4069	2.9081	4.0418	2.1452	1.0854	2.7858	3.4908	2.4999	3.0520	1.7423		4.3019	3.7378	3.2524	3.8891	2.5510	3.7495
H13	2.1735	2.4431	5.9242	6.5426	4.1751	3.5053	2.7907	1.0851	4.4534	3.9056	3.7378	4.3019		2.6029	3.1390	1.7494	3.7890	1.7539
H14	2.1735	2.4431	5.9242	6.5426	4.1751	3.5053	1.0851	2.7907	3.9056	4.4534	4.3019	3.7378	2.6029		1.7494	3.1390	1.7539	3.7890
H15	2.1882	3.0513	4.6954	5.0684	2.9302	2.9066	1.0852	2.7939	2.3891	3.2093	3.8891	3.2524	3.1390	1.7494		2.6098	1.7561	3.7940
H16	2.1882	3.0513	4.6954	5.0684	2.9302	2.9066	2.7939	1.0852	3.2093	2.3891	3.2524	3.8891	1.7494	3.1390	2.6098		3.7940	1.7561
H17	2.1827	2.5015	4.8641	5.5748	3.4252	2.7741	1.0855	3.4907	3.0271	4.0973	3.7495	2.5510	3.7890	1.7539	1.7561	3.7940		4.3338
H18	2.1827	2.5015	4.8641	5.5748	3.4252	2.7741	3.4907	1.0855	4.0973	3.0271	2.5510	3.7495	1.7539	3.7890	3.7940	1.7561	4.3338

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	114.983	C1	C6	H11	108.648
C1	C6	H12	108.648	C1	C7	H14	110.520
C1	C7	H15	111.691	C1	C7	H17	111.231
C1	C8	H13	110.520	C1	C8	H16	111.691
C1	C8	H18	111.231	H2	C1	C6	105.581
H2	C1	C7	107.241	H2	C1	C8	107.241
S3	C5	C6	108.436	S3	C5	H9	107.748
S3	C5	H10	107.748	H4	S3	C5	98.777
C5	C6	H11	108.745	C5	C6	H12	108.745
C6	C1	C7	112.668	C6	C1	C8	112.668
C6	C5	H9	111.651	C6	C5	H10	111.651
C7	C1	C8	110.990	H9	C5	H10	109.447
H11	C6	H12	106.766	H13	C8	H16	107.428
H13	C8	H18	107.807	H14	C7	H15	107.428
H14	C7	H17	107.807	H15	C7	H17	107.993
H16	C8	H18	107.993

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.024
2	H	0.178
3	S	-0.050
4	H	0.071
5	C	-0.622
6	C	-0.252
7	C	-0.592
8	C	-0.592
9	H	0.228
10	H	0.228
11	H	0.186
12	H	0.186
13	H	0.181
14	H	0.181
15	H	0.167
16	H	0.167
17	H	0.180
18	H	0.180

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

	x	y	z	Total
	1.939	-1.021	0.000	2.191
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.245	3.927	0.000
y	3.927	-45.666	0.000
z	0.000	0.000	-49.644

Traceless
	x	y	z
x	-5.590	3.927	0.000
y	3.927	5.779	0.000
z	0.000	0.000	-0.189

Polar
3z²-r²	-0.378
x²-y²	-7.579
xy	3.927
xz	0.000
yz	0.000

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

	x	y	z
x	12.289	0.592	0.000
y	0.592	8.920	0.000
z	0.000	0.000	8.008

<r²> (average value of r²) Å²

<r²>	317.008
(<r²>)^1/2	17.805

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

using model chemistry: HF/SDD

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/SDD

States and conformations

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