CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-595.850115
Energy at 298.15K	-595.862934
Nuclear repulsion energy	300.986632

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2999	49.45
2	A'	3126	2996	66.72
3	A'	3084	2956	25.13
4	A'	3050	2923	3.41
5	A'	3047	2920	36.53
6	A'	3031	2905	10.57
7	A'	2702	2590	17.53
8	A'	1520	1456	10.09
9	A'	1516	1453	6.64
10	A'	1500	1438	0.85
11	A'	1493	1431	7.60
12	A'	1430	1370	6.87
13	A'	1392	1334	1.25
14	A'	1351	1295	22.63
15	A'	1270	1217	12.30
16	A'	1211	1161	2.64
17	A'	1147	1099	3.10
18	A'	1027	984	0.53
19	A'	990	948	2.45
20	A'	877	840	0.79
21	A'	786	753	1.53
22	A'	764	732	6.46
23	A'	524	503	1.12
24	A'	378	362	0.52
25	A'	252	242	0.99
26	A'	244	234	0.57
27	A'	181	174	1.91
28	A"	3146	3015	16.67
29	A"	3127	2997	14.32
30	A"	3120	2991	8.81
31	A"	3090	2961	13.14
32	A"	3044	2918	30.73
33	A"	1506	1444	0.73
34	A"	1493	1431	0.71
35	A"	1411	1353	10.15
36	A"	1373	1316	1.04
37	A"	1320	1265	0.04
38	A"	1220	1169	2.54
39	A"	1107	1061	0.15
40	A"	985	944	0.14
41	A"	957	917	0.90
42	A"	925	886	0.37
43	A"	771	739	3.10
44	A"	368	352	0.01
45	A"	241	231	0.12
46	A"	167	161	16.15
47	A"	98	94	1.55
48	A"	50	48	8.98

Unscaled Zero Point Vibrational Energy (zpe) 35269.5 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 33802.3 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 B3PW91/6-31G**

A	B	C
0.19795	0.03978	0.03711

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	0.661	0.000
H2	1.895	1.701	0.000
S3	-2.542	-0.270	0.000
H4	-2.933	-1.558	0.000
C5	-0.732	-0.584	0.000
C6	0.000	0.756	0.000
C7	2.088	-0.006	1.264
C8	2.088	-0.006	-1.264
H9	-0.477	-1.169	0.888
H10	-0.477	-1.169	-0.888
H11	-0.318	1.331	-0.879
H12	-0.318	1.331	0.879
H13	3.180	0.059	-1.295
H14	3.180	0.059	1.295
H15	1.827	-1.070	1.308
H16	1.827	-1.070	-1.308
H17	1.699	0.471	2.170
H18	1.699	0.471	-2.170

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0995	4.1848	4.9921	2.5895	1.5410	1.5313	1.5313	2.8636	2.8636	2.1604	2.1604	2.1761	2.1761	2.1885	2.1885	2.1845	2.1845
H2	1.0995		4.8549	5.8256	3.4820	2.1175	2.1330	2.1330	3.8281	3.8281	2.4098	2.4098	2.4544	2.4544	3.0647	3.0647	2.5023	2.5023
S3	4.1848	4.8549		1.3464	1.8365	2.7412	4.8061	4.8061	2.4202	2.4202	2.8778	2.8778	5.8760	5.8760	4.6296	4.6296	4.8213	4.8213
H4	4.9921	5.8256	1.3464		2.4071	3.7366	5.4053	5.4053	2.6403	2.6403	3.9953	3.9953	6.4553	6.4553	4.9607	4.9607	5.5035	5.5035
C5	2.5895	3.4820	1.8365	2.4071		1.5272	3.1438	3.1438	1.0933	1.0933	2.1477	2.1477	4.1712	4.1712	2.9146	2.9146	3.4256	3.4256
C6	1.5410	2.1175	2.7412	3.7366	1.5272		2.5567	2.5567	2.1731	2.1731	1.0976	1.0976	3.5038	3.5038	2.8950	2.8950	2.7710	2.7710
C7	1.5313	2.1330	4.8061	5.4053	3.1438	2.5567		2.5278	2.8414	3.5442	3.4884	2.7793	2.7829	1.0951	1.0959	2.7951	1.0955	3.4888
C8	1.5313	2.1330	4.8061	5.4053	3.1438	2.5567	2.5278		3.5442	2.8414	2.7793	3.4884	1.0951	2.7829	2.7951	1.0959	3.4888	1.0955
H9	2.8636	3.8281	2.4202	2.6403	1.0933	2.1731	2.8414	3.5442		1.7755	3.0657	2.5054	4.4330	3.8800	2.3443	3.1843	3.0120	4.0961
H10	2.8636	3.8281	2.4202	2.6403	1.0933	2.1731	3.5442	2.8414	1.7755		2.5054	3.0657	3.8800	4.4330	3.1843	2.3443	4.0961	3.0120
H11	2.1604	2.4098	2.8778	3.9953	2.1477	1.0976	3.4884	2.7793	3.0657	2.5054		1.7582	3.7457	4.3108	3.8920	3.2479	3.7561	2.5449
H12	2.1604	2.4098	2.8778	3.9953	2.1477	1.0976	2.7793	3.4884	2.5054	3.0657	1.7582		4.3108	3.7457	3.2479	3.8920	2.5449	3.7561
H13	2.1761	2.4544	5.8760	6.4553	4.1712	3.5038	2.7829	1.0951	4.4330	3.8800	3.7457	4.3108		2.5894	3.1432	1.7627	3.7907	1.7692
H14	2.1761	2.4544	5.8760	6.4553	4.1712	3.5038	1.0951	2.7829	3.8800	4.4330	4.3108	3.7457	2.5894		1.7627	3.1432	1.7692	3.7907
H15	2.1885	3.0647	4.6296	4.9607	2.9146	2.8950	1.0959	2.7951	2.3443	3.1843	3.8920	3.2479	3.1432	1.7627		2.6156	1.7702	3.8061
H16	2.1885	3.0647	4.6296	4.9607	2.9146	2.8950	2.7951	1.0959	3.1843	2.3443	3.2479	3.8920	1.7627	3.1432	2.6156		3.8061	1.7702
H17	2.1845	2.5023	4.8213	5.5035	3.4256	2.7710	1.0955	3.4888	3.0120	4.0961	3.7561	2.5449	3.7907	1.7692	1.7702	3.8061		4.3405
H18	2.1845	2.5023	4.8213	5.5035	3.4256	2.7710	3.4888	1.0955	4.0961	3.0120	2.5449	3.7561	1.7692	3.7907	3.8061	1.7702	4.3405

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	115.119	C1	C6	H11	108.759
C1	C6	H12	108.759	C1	C7	H14	110.807
C1	C7	H15	111.752	C1	C7	H17	111.458
C1	C8	H13	110.807	C1	C8	H16	111.752
C1	C8	H18	111.458	H2	C1	C6	105.403
H2	C1	C7	107.204	H2	C1	C8	107.204
S3	C5	C6	108.813	S3	C5	H9	108.730
S3	C5	H10	108.730	H4	S3	C5	97.070
C5	C6	H11	108.711	C5	C6	H12	108.711
C6	C1	C7	112.646	C6	C1	C8	112.646
C6	C5	H9	110.967	C6	C5	H10	110.967
C7	C1	C8	111.256	H9	C5	H10	108.581
H11	C6	H12	106.436	H13	C8	H16	107.122
H13	C8	H18	107.733	H14	C7	H15	107.122
H14	C7	H17	107.733	H15	C7	H17	107.763
H16	C8	H18	107.763

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	H	0.127
3	S	-0.054
4	H	0.067
5	C	-0.394
6	C	-0.237
7	C	-0.378
8	C	-0.378
9	H	0.163
10	H	0.163
11	H	0.138
12	H	0.138
13	H	0.128
14	H	0.128
15	H	0.123
16	H	0.123
17	H	0.128
18	H	0.128

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

	x	y	z	Total
	1.655	-0.915	0.000	1.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.600	3.405	0.000
y	3.405	-44.479	0.000
z	0.000	0.000	-48.472

Traceless
	x	y	z
x	-4.125	3.405	0.000
y	3.405	5.057	0.000
z	0.000	0.000	-0.933

Polar
3z²-r²	-1.866
x²-y²	-6.121
xy	3.405
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	310.590
(<r²>)^1/2	17.624

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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