CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-44.375503
Energy at 298.15K	-44.388787
Nuclear repulsion energy	141.750271

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	2937	126.89
2	A'	3242	2929	128.85
3	A'	3237	2924	35.97
4	A'	3192	2884	28.59
5	A'	3176	2870	31.14
6	A'	3166	2860	18.27
7	A'	2848	2573	17.27
8	A'	1643	1484	8.26
9	A'	1641	1482	3.93
10	A'	1633	1475	2.50
11	A'	1623	1466	6.74
12	A'	1562	1411	3.66
13	A'	1526	1378	4.22
14	A'	1480	1337	23.62
15	A'	1389	1255	26.21
16	A'	1302	1177	1.45
17	A'	1229	1110	3.04
18	A'	1092	987	1.05
19	A'	1056	954	1.45
20	A'	944	853	2.01
21	A'	822	742	2.27
22	A'	809	731	6.67
23	A'	558	504	0.47
24	A'	402	363	0.75
25	A'	273	247	0.58
26	A'	260	235	0.70
27	A'	196	177	1.73
28	A"	3300	2981	30.46
29	A"	3239	2926	60.39
30	A"	3235	2922	1.02
31	A"	3222	2911	14.37
32	A"	3171	2865	50.79
33	A"	1631	1474	0.60
34	A"	1617	1461	0.53
35	A"	1547	1397	5.74
36	A"	1490	1346	1.87
37	A"	1429	1291	0.02
38	A"	1314	1187	3.97
39	A"	1188	1073	0.05
40	A"	1046	945	0.38
41	A"	1032	933	0.13
42	A"	994	898	0.00
43	A"	820	741	1.69
44	A"	388	351	0.04
45	A"	252	227	0.28
46	A"	209	189	19.66
47	A"	103	93	0.51
48	A"	62	56	7.38

Unscaled Zero Point Vibrational Energy (zpe) 37420.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 33805.2 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/CEP-121G*

A	B	C
0.19729	0.03938	0.03675

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.001	0.000
H2	2.114	0.726	0.000
S3	-2.728	1.190	0.000
H4	-3.707	0.278	0.000
C5	-1.306	0.024	0.000
C6	0.000	0.836	0.000
C7	1.460	-0.859	1.269
C8	1.460	-0.859	-1.269
H9	-1.376	-0.603	0.880
H10	-1.376	-0.603	-0.880
H11	0.005	1.487	-0.872
H12	0.005	1.487	0.872
H13	2.448	-1.314	-1.302
H14	2.448	-1.314	1.302
H15	0.732	-1.665	1.308
H16	0.732	-1.665	-1.308
H17	1.342	-0.259	2.169
H18	1.342	-0.259	-2.169

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0903	4.2019	5.0162	2.6073	1.5471	1.5397	1.5397	2.8818	2.8818	2.1575	2.1575	2.1750	2.1750	2.1922	2.1922	2.1852	2.1852
H2	1.0903		4.8641	5.8380	3.4908	2.1164	2.1327	2.1327	3.8364	3.8364	2.4052	2.4052	2.4425	2.4425	3.0563	3.0563	2.5044	2.5044
S3	4.2019	4.8641		1.3378	1.8389	2.7512	4.8321	4.8321	2.4114	2.4114	2.8847	2.8847	5.8951	5.8951	4.6728	4.6728	4.8351	4.8351
H4	5.0162	5.8380	1.3378		2.4146	3.7489	5.4409	5.4409	2.6425	2.6425	4.0005	4.0005	6.4891	6.4891	5.0190	5.0190	5.5221	5.5221
C5	2.6073	3.4908	1.8389	2.4146		1.5375	3.1687	3.1687	1.0827	1.0827	2.1491	2.1491	4.1921	4.1921	2.9526	2.9526	3.4353	3.4353
C6	1.5471	2.1164	2.7512	3.7489	1.5375		2.5715	2.5715	2.1764	2.1764	1.0885	1.0885	3.5078	3.5078	2.9159	2.9159	2.7762	2.7762
C7	1.5397	2.1327	4.8321	5.4409	3.1687	2.5715		2.5380	2.8743	3.5677	3.4932	2.7883	2.7911	1.0878	1.0878	2.7972	1.0882	3.4923
C8	1.5397	2.1327	4.8321	5.4409	3.1687	2.5715	2.5380		3.5677	2.8743	2.7883	3.4932	1.0878	2.7911	2.7972	1.0878	3.4923	1.0882
H9	2.8818	3.8364	2.4114	2.6425	1.0827	2.1764	2.8743	3.5677		1.7599	3.0567	2.5046	4.4594	3.9122	2.3991	3.2188	3.0285	4.0998
H10	2.8818	3.8364	2.4114	2.6425	1.0827	2.1764	3.5677	2.8743	1.7599		2.5046	3.0567	3.9122	4.4594	3.2188	2.3991	4.0998	3.0285
H11	2.1575	2.4052	2.8847	4.0005	2.1491	1.0885	3.4932	2.7883	3.0567	2.5046		1.7448	3.7405	4.3050	3.9011	3.2639	3.7536	2.5531
H12	2.1575	2.4052	2.8847	4.0005	2.1491	1.0885	2.7883	3.4932	2.5046	3.0567	1.7448		4.3050	3.7405	3.2639	3.9011	2.5531	3.7536
H13	2.1750	2.4425	5.8951	6.4891	4.1921	3.5078	2.7911	1.0878	4.4594	3.9122	3.7405	4.3050		2.6032	3.1433	1.7519	3.7923	1.7569
H14	2.1750	2.4425	5.8951	6.4891	4.1921	3.5078	1.0878	2.7911	3.9122	4.4594	4.3050	3.7405	2.6032		1.7519	3.1433	1.7569	3.7923
H15	2.1922	3.0563	4.6728	5.0190	2.9526	2.9159	1.0878	2.7972	2.3991	3.2188	3.9011	3.2639	3.1433	1.7519		2.6166	1.7586	3.8008
H16	2.1922	3.0563	4.6728	5.0190	2.9526	2.9159	2.7972	1.0878	3.2188	2.3991	3.2639	3.9011	1.7519	3.1433	2.6166		3.8008	1.7586
H17	2.1852	2.5044	4.8351	5.5221	3.4353	2.7762	1.0882	3.4923	3.0285	4.0998	3.7536	2.5531	3.7923	1.7569	1.7586	3.8008		4.3390
H18	2.1852	2.5044	4.8351	5.5221	3.4353	2.7762	3.4923	1.0882	4.0998	3.0285	2.5531	3.7536	1.7569	3.7923	3.8008	1.7586	4.3390

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	115.401	C1	C6	H11	108.631
C1	C6	H12	108.631	C1	C7	H14	110.566
C1	C7	H15	111.943	C1	C7	H17	111.353
C1	C8	H13	110.566	C1	C8	H16	111.943
C1	C8	H18	111.353	H2	C1	C6	105.416
H2	C1	C7	107.132	H2	C1	C8	107.132
S3	C5	C6	108.817	S3	C5	H9	108.466
S3	C5	H10	108.466	H4	S3	C5	97.697
C5	C6	H11	108.643	C5	C6	H12	108.643
C6	C1	C7	112.830	C6	C1	C8	112.830
C6	C5	H9	111.141	C6	C5	H10	111.141
C7	C1	C8	111.010	H9	C5	H10	108.735
H11	C6	H12	106.537	H13	C8	H16	107.261
H13	C8	H18	107.685	H14	C7	H15	107.261
H14	C7	H17	107.685	H15	C7	H17	107.836
H16	C8	H18	107.836

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.043
2	H	0.161
3	S	-0.165
4	H	0.113
5	C	-0.385
6	C	-0.342
7	C	-0.570
8	C	-0.570
9	H	0.186
10	H	0.186
11	H	0.177
12	H	0.177
13	H	0.170
14	H	0.170
15	H	0.154
16	H	0.154
17	H	0.170
18	H	0.170

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

	x	y	z	Total
	1.032	-1.619	0.000	1.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.351	5.522	0.000
y	5.522	-49.880	0.000
z	0.000	0.000	-48.979

Traceless
	x	y	z
x	2.078	5.522	0.000
y	5.522	-1.714	0.000
z	0.000	0.000	-0.363

Polar
3z²-r²	-0.727
x²-y²	2.528
xy	5.522
xz	0.000
yz	0.000

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

	x	y	z
x	12.595	-1.162	0.000
y	-1.162	10.097	0.000
z	0.000	0.000	9.633

<r²> (average value of r²) Å²

<r²>	208.658
(<r²>)^1/2	14.445

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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