CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-593.893131
Energy at 298.15K	-593.906346
Nuclear repulsion energy	305.729223

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	2975	25.05
2	A	3256	2945	49.28
3	A	3244	2933	141.90
4	A	3234	2925	80.37
5	A	3232	2923	20.26
6	A	3220	2912	22.37
7	A	3198	2892	14.04
8	A	3179	2875	32.87
9	A	3179	2875	62.44
10	A	3174	2870	3.47
11	A	3164	2861	14.05
12	A	2830	2559	17.37
13	A	1644	1486	9.61
14	A	1639	1483	8.15
15	A	1636	1480	2.39
16	A	1633	1477	1.53
17	A	1624	1469	5.11
18	A	1617	1463	5.07
19	A	1558	1409	3.78
20	A	1555	1406	6.12
21	A	1525	1379	2.82
22	A	1515	1370	3.85
23	A	1456	1316	0.77
24	A	1439	1302	27.18
25	A	1401	1267	6.83
26	A	1345	1216	9.27
27	A	1279	1157	1.43
28	A	1242	1123	4.26
29	A	1188	1075	3.01
30	A	1120	1013	1.59
31	A	1105	999	1.35
32	A	1065	964	3.56
33	A	1013	916	1.67
34	A	976	883	3.20
35	A	941	851	1.94
36	A	861	779	0.35
37	A	838	758	8.07
38	A	766	693	2.49
39	A	489	442	0.22
40	A	427	386	0.27
41	A	410	371	1.34
42	A	275	249	0.36
43	A	260	236	0.31
44	A	227	205	0.03
45	A	216	196	1.84
46	A	168	151	20.13
47	A	99	90	0.99
48	A	56	50	9.29

Unscaled Zero Point Vibrational Energy (zpe) 37402.2 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33826.6 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/6-311G*

A	B	C
0.14802	0.05005	0.03999

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.913	0.001
H2	-0.966	2.128	-0.342
H3	0.083	2.158	1.059
H4	0.712	2.585	-0.521
S5	-2.218	-0.407	-0.167
H6	-2.705	-1.472	0.465
C7	-0.504	-0.522	0.476
H8	-0.515	-0.316	1.539
H9	-0.175	-1.539	0.329
C10	0.437	0.454	-0.241
H11	0.371	0.255	-1.309
C12	2.500	-1.119	-0.205
H13	3.558	-1.146	0.036
H14	2.036	-1.953	0.309
H15	2.403	-1.294	-1.272
C16	1.896	0.228	0.193
H17	2.499	1.016	-0.248
H18	1.975	0.360	1.270

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0831	1.0868	1.0849	3.2405	4.3821	2.5394	2.7637	3.4741	1.5316	2.1389	3.9109	4.6632	4.3627	4.1835	2.5150	2.6305	2.7881
H2	1.0831		1.7506	1.7483	2.8319	4.0784	2.8109	3.1162	3.8103	2.1859	2.4954	4.7510	5.5968	5.1077	4.8915	3.4761	3.6400	3.7915
H3	1.0868	1.7506		1.7533	3.6571	4.6157	2.8050	2.5899	3.7774	2.1725	3.0514	4.2639	4.9032	4.6131	4.7687	2.7862	2.9749	2.6191
H4	1.0849	1.7483	1.7533		4.2020	5.3950	3.4818	3.7630	4.3027	2.1664	2.4825	4.1249	4.7253	4.7995	4.2979	2.7322	2.3931	3.1232
S5	3.2405	2.8319	3.6571	4.2020		1.3312	1.8335	2.4117	2.3875	2.7915	2.9058	4.7713	5.8260	4.5509	4.8337	4.1773	4.9274	4.4981
H6	4.3821	4.0784	4.6157	5.3950	1.3312		2.3972	2.6993	2.5346	3.7524	3.9488	5.2598	6.2858	4.7677	5.3988	4.9121	5.8124	5.0901
C7	2.5394	2.8109	2.8050	3.4818	1.8335	2.3972		1.0831	1.0791	1.5336	2.1342	3.1378	4.1332	2.9204	3.4795	2.5300	3.4511	2.7489
H8	2.7637	3.1162	2.5899	3.7630	2.4117	2.6993	1.0831		1.7540	2.1604	3.0366	3.5746	4.4202	3.2713	4.1688	2.8141	3.7488	2.5943
H9	3.4741	3.8103	3.7774	4.3027	2.3875	2.5346	1.0791	1.7540		2.1613	2.4899	2.7598	3.7647	2.2494	3.0450	2.7252	3.7434	3.0191
C10	1.5316	2.1859	2.1725	2.1664	2.7915	3.7524	1.5336	2.1604	2.1613		1.0881	2.5949	3.5183	2.9421	2.8263	1.5386	2.1375	2.1587
H11	2.1389	2.4954	3.0514	2.4825	2.9058	3.9488	2.1342	3.0366	2.4899	1.0881		2.7642	3.7320	3.2045	2.5561	2.1400	2.4966	3.0392
C12	3.9109	4.7510	4.2639	4.1249	4.7713	5.2598	3.1378	3.5746	2.7598	2.5949	2.7642		1.0850	1.0843	1.0861	1.5289	2.1360	2.1537
H13	4.6632	5.5968	4.9032	4.7253	5.8260	6.2858	4.1332	4.4202	3.7647	3.5183	3.7320	1.0850		1.7442	1.7508	2.1623	2.4247	2.5093
H14	4.3627	5.1077	4.6131	4.7995	4.5509	4.7677	2.9204	3.2713	2.2494	2.9421	3.2045	1.0843	1.7442		1.7525	2.1887	3.0570	2.5055
H15	4.1835	4.8915	4.7687	4.2979	4.8337	5.3988	3.4795	4.1688	3.0450	2.8263	2.5561	1.0861	1.7508	1.7525		2.1727	2.5294	3.0634
C16	2.5150	3.4761	2.7862	2.7322	4.1773	4.9121	2.5300	2.8141	2.7252	1.5386	2.1400	1.5289	2.1623	2.1887	2.1727		1.0866	1.0886
H17	2.6305	3.6400	2.9749	2.3931	4.9274	5.8124	3.4511	3.7488	3.7434	2.1375	2.4966	2.1360	2.4247	3.0570	2.5294	1.0866		1.7353
H18	2.7881	3.7915	2.6191	3.1232	4.4981	5.0901	2.7489	2.5943	3.0191	2.1587	3.0392	2.1537	2.5093	2.5055	3.0634	1.0886	1.7353

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.884	C1	C10	H11	108.274
C1	C10	C16	110.001	H2	C1	H3	107.561
H2	C1	H4	107.489	H2	C1	C10	112.308
H3	C1	H4	107.670	H3	C1	C10	110.994
H4	C1	C10	110.619	S5	C7	H8	108.826
S5	C7	H9	107.257	S5	C7	C10	111.694
H6	S5	C7	97.208	C7	C10	H11	107.777
C7	C10	C16	110.877	H8	C7	H9	108.428
H8	C7	C10	110.108	H9	C7	C10	110.424
C10	C16	C12	115.543	C10	C16	H17	107.782
C10	C16	H18	109.310	H11	C10	C16	107.884
C12	C16	H17	108.324	C12	C16	H18	109.590
H13	C12	H14	107.027	H13	C12	H15	107.490
H13	C12	C16	110.481	H14	C12	H15	107.695
H14	C12	C16	112.655	H15	C12	C16	111.254
H17	C16	H18	105.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.613	-0.331	-0.666
2	H	0.240	0.111	0.218
3	H	0.205	0.041	0.140
4	H	0.213	0.041	0.128
5	S	-0.116	-0.409	-0.386
6	H	0.132	0.224	0.238
7	C	-0.543	-0.248	-0.526
8	H	0.237	0.095	0.190
9	H	0.255	0.102	0.192
10	C	-0.261	0.565	0.580
11	H	0.219	-0.086	-0.018
12	C	-0.619	-0.150	-0.216
13	H	0.215	0.052	0.072
14	H	0.208	0.021	0.041
15	H	0.209	0.017	0.036
16	C	-0.396	-0.044	-0.067
17	H	0.213	0.006	0.022
18	H	0.202	-0.009	0.022

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

	x	y	z	Total
	1.557	-0.682	0.918	1.932
CHELPG
AIM
ESP	1.529	-0.713	0.933	1.928

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.112	2.589	-1.923
y	2.589	-47.345	-1.976
z	-1.923	-1.976	-48.924

Traceless
	x	y	z
x	-2.978	2.589	-1.923
y	2.589	2.673	-1.976
z	-1.923	-1.976	0.305

Polar
3z²-r²	0.609
x²-y²	-3.767
xy	2.589
xz	-1.923
yz	-1.976

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

	x	y	z
x	12.395	0.325	0.279
y	0.325	10.020	-0.317
z	0.279	-0.317	8.785

<r²> (average value of r²) Å²

<r²>	288.801
(<r²>)^1/2	16.994

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: HF/6-311G*

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, 2-methyl-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)