CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-593.947119
Energy at 298.15K	-593.960297
HF Energy	-593.947119
Nuclear repulsion energy	306.095258

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	2955	15.85
2	A	3233	2924	41.61
3	A	3221	2914	99.41
4	A	3212	2905	74.11
5	A	3209	2903	16.42
6	A	3196	2891	18.18
7	A	3174	2871	14.41
8	A	3157	2856	24.71
9	A	3156	2855	56.13
10	A	3147	2847	7.86
11	A	3138	2839	8.75
12	A	2853	2581	4.46
13	A	1626	1471	7.46
14	A	1621	1466	7.01
15	A	1619	1464	4.06
16	A	1616	1462	1.29
17	A	1610	1456	4.27
18	A	1602	1449	4.39
19	A	1543	1396	4.24
20	A	1541	1394	5.15
21	A	1515	1370	2.74
22	A	1502	1359	1.29
23	A	1447	1309	1.57
24	A	1422	1286	15.45
25	A	1386	1254	6.47
26	A	1334	1206	6.98
27	A	1274	1152	1.52
28	A	1235	1117	2.95
29	A	1174	1062	1.05
30	A	1111	1005	1.42
31	A	1099	994	1.15
32	A	1059	958	3.04
33	A	1006	910	0.77
34	A	969	876	2.60
35	A	933	844	0.83
36	A	858	776	0.50
37	A	835	755	7.47
38	A	764	691	1.84
39	A	487	440	0.13
40	A	424	383	0.27
41	A	407	368	0.89
42	A	275	249	0.09
43	A	257	233	0.47
44	A	226	204	0.09
45	A	215	194	1.47
46	A	171	154	13.50
47	A	97	88	0.72
48	A	53	48	6.67

Unscaled Zero Point Vibrational Energy (zpe) 37135.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33592.4 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/daug-cc-pVTZ

A	B	C
0.14785	0.05016	0.04013

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.050	1.914	-0.008
H2	-0.959	2.123	-0.339
H3	0.113	2.172	1.044
H4	0.718	2.571	-0.552
S5	-2.213	-0.408	-0.173
H6	-2.716	-1.458	0.466
C7	-0.512	-0.507	0.496
H8	-0.537	-0.272	1.551
H9	-0.181	-1.526	0.379
C10	0.437	0.451	-0.232
H11	0.368	0.241	-1.296
C12	2.494	-1.122	-0.216
H13	3.545	-1.161	0.045
H14	2.012	-1.962	0.270
H15	2.416	-1.269	-1.288
C16	1.892	0.218	0.201
H17	2.496	1.011	-0.227
H18	1.966	0.332	1.279

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0819	1.0857	1.0835	3.2460	4.3869	2.5354	2.7487	3.4691	1.5296	2.1354	3.9036	4.6560	4.3532	4.1671	2.5131	2.6168	2.7993
H2	1.0819		1.7505	1.7491	2.8295	4.0697	2.7952	3.0805	3.7994	2.1806	2.4943	4.7407	5.5878	5.0879	4.8779	3.4714	3.6313	3.7931
H3	1.0857	1.7505		1.7530	3.6809	4.6387	2.8051	2.5797	3.7691	2.1675	3.0456	4.2562	4.8880	4.6153	4.7522	2.7747	2.9402	2.6232
H4	1.0835	1.7491	1.7530		4.1961	5.3910	3.4757	3.7524	4.2962	2.1619	2.4709	4.1115	4.7194	4.7845	4.2618	2.7350	2.3869	3.1503
S5	3.2460	2.8295	3.6809	4.1961		1.3287	1.8306	2.4088	2.3835	2.7858	2.8884	4.7612	5.8114	4.5235	4.8380	4.1689	4.9182	4.4859
H6	4.3869	4.0697	4.6387	5.3910	1.3287		2.4010	2.7080	2.5370	3.7514	3.9377	5.2655	6.2826	4.7591	5.4265	4.9103	5.8088	5.0783
C7	2.5354	2.7952	2.8051	3.4757	1.8306	2.4010		1.0819	1.0776	1.5320	2.1317	3.1498	4.1342	2.9222	3.5116	2.5276	3.4455	2.7309
H8	2.7487	3.0805	2.5797	3.7524	2.4088	2.7080	1.0819		1.7529	2.1571	3.0319	3.6102	4.4411	3.3161	4.2156	2.8219	3.7426	2.5894
H9	3.4691	3.7994	3.7691	4.2962	2.3835	2.5370	1.0776	1.7529		2.1597	2.4960	2.7706	3.7596	2.2393	3.0967	2.7147	3.7378	2.9788
C10	1.5296	2.1806	2.1675	2.1619	2.7858	3.7514	1.5320	2.1571	2.1597		1.0867	2.5904	3.5130	2.9253	2.8264	1.5362	2.1341	2.1541
H11	2.1354	2.4943	3.0456	2.4709	2.8884	3.9377	2.1317	3.0319	2.4960	1.0867		2.7472	3.7230	3.1634	2.5439	2.1362	2.5029	3.0327
C12	3.9036	4.7407	4.2562	4.1115	4.7612	5.2655	3.1498	3.6102	2.7706	2.5904	2.7472		1.0837	1.0829	1.0848	1.5268	2.1333	2.1510
H13	4.6560	5.5878	4.8880	4.7194	5.8114	6.2826	4.1342	4.4411	3.7596	3.5130	3.7230	1.0837		1.7442	1.7506	2.1583	2.4275	2.4986
H14	4.3532	5.0879	4.6153	4.7845	4.5235	4.7591	2.9222	3.3161	2.2393	2.9253	3.1634	1.0829	1.7442		1.7517	2.1837	3.0526	2.5061
H15	4.1671	4.8779	4.7522	4.2618	4.8380	5.4265	3.5116	4.2156	3.0967	2.8264	2.5439	1.0848	1.7506	1.7517		2.1675	2.5156	3.0580
C16	2.5131	3.4714	2.7747	2.7350	4.1689	4.9103	2.5276	2.8219	2.7147	1.5362	2.1362	1.5268	2.1583	2.1837	2.1675		1.0851	1.0873
H17	2.6168	3.6313	2.9402	2.3869	4.9182	5.8088	3.4455	3.7426	3.7378	2.1341	2.5029	2.1333	2.4275	3.0526	2.5156	1.0851		1.7353
H18	2.7993	3.7931	2.6232	3.1503	4.4859	5.0783	2.7309	2.5894	2.9788	2.1541	3.0327	2.1510	2.4986	2.5061	3.0580	1.0873	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	111.816	C1	C10	H11	108.222
C1	C10	C16	110.109	H2	C1	H3	107.726
H2	C1	H4	107.749	H2	C1	C10	112.091
H3	C1	H4	107.825	H3	C1	C10	110.802
H4	C1	C10	110.482	S5	C7	H8	108.869
S5	C7	H9	107.236	S5	C7	C10	111.581
H6	S5	C7	97.662	C7	C10	H11	107.773
C7	C10	C16	110.937	H8	C7	H9	108.526
H8	C7	C10	110.036	H9	C7	C10	110.497
C10	C16	C12	115.493	C10	C16	H17	107.759
C10	C16	H18	109.190	H11	C10	C16	107.834
C12	C16	H17	108.339	C12	C16	H18	109.595
H13	C12	H14	107.229	H13	C12	H15	107.666
H13	C12	C16	110.383	H14	C12	H15	107.817
H14	C12	C16	112.486	H15	C12	C16	111.054
H17	C16	H18	106.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.602
2	H	0.462
3	H	0.397
4	H	0.336
5	S	-0.538
6	H	0.004
7	C	-0.601
8	H	0.299
9	H	0.572
10	C	0.395
11	H	0.281
12	C	-1.280
13	H	0.244
14	H	0.401
15	H	0.308
16	C	-0.449
17	H	0.420
18	H	0.352

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

	x	y	z	Total
	1.526	-0.540	0.851	1.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.743	2.188	-1.772
y	2.188	-47.106	-1.819
z	-1.772	-1.819	-48.285

Traceless
	x	y	z
x	-3.047	2.188	-1.772
y	2.188	2.407	-1.819
z	-1.772	-1.819	0.639

Polar
3z²-r²	1.279
x²-y²	-3.636
xy	2.188
xz	-1.772
yz	-1.819

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

	x	y	z
x	13.847	0.148	0.148
y	0.148	11.622	0.056
z	0.148	0.056	10.320

<r²> (average value of r²) Å²

<r²>	287.921
(<r²>)^1/2	16.968

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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

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