CCCBDB calculation results Page

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

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-590.804336
Energy at 298.15K	-590.817643
Nuclear repulsion energy	299.452914

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2975	27.45
2	A'	3260	2953	80.54
3	A'	3252	2945	49.67
4	A'	3216	2913	13.76
5	A'	3198	2896	5.40
6	A'	3195	2894	12.85
7	A'	2619	2372	36.67
8	A'	1683	1524	14.50
9	A'	1680	1522	9.07
10	A'	1657	1501	2.68
11	A'	1642	1487	10.11
12	A'	1584	1435	9.61
13	A'	1539	1394	0.08
14	A'	1471	1332	28.77
15	A'	1402	1270	18.51
16	A'	1317	1193	4.49
17	A'	1252	1134	3.54
18	A'	1075	973	2.44
19	A'	1044	945	2.30
20	A'	909	823	2.56
21	A'	804	728	2.51
22	A'	760	688	20.41
23	A'	553	501	0.93
24	A'	411	372	0.76
25	A'	277	251	1.40
26	A'	262	238	1.74
27	A'	201	182	2.32
28	A"	3348	3032	10.00
29	A"	3254	2947	30.56
30	A"	3249	2942	5.52
31	A"	3245	2939	0.14
32	A"	3192	2890	31.95
33	A"	1671	1513	1.79
34	A"	1659	1503	0.80
35	A"	1566	1419	10.70
36	A"	1508	1366	2.47
37	A"	1458	1320	0.00
38	A"	1338	1212	3.47
39	A"	1199	1086	0.47
40	A"	1060	960	1.05
41	A"	1051	952	0.29
42	A"	1007	912	0.09
43	A"	835	756	3.72
44	A"	396	358	0.01
45	A"	263	238	0.05
46	A"	183	166	27.46
47	A"	109	99	1.54
48	A"	64	58	9.52

Unscaled Zero Point Vibrational Energy (zpe) 37602.1 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 34052.5 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/3-21G

A	B	C
0.19672	0.03917	0.03662

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.546	0.699	0.000
H2	1.898	1.727	0.000
S3	-2.568	-0.310	0.000
H4	-2.959	-1.606	0.000
C5	-0.689	-0.596	0.000
C6	0.000	0.773	0.000
C7	2.095	0.015	1.267
C8	2.095	0.015	-1.267
H9	-0.449	-1.162	0.884
H10	-0.449	-1.162	-0.884
H11	-0.325	1.327	-0.875
H12	-0.325	1.327	0.875
H13	3.176	0.090	-1.296
H14	3.176	0.090	1.296
H15	1.834	-1.037	1.287
H16	1.834	-1.037	-1.287
H17	1.700	0.483	2.163
H18	1.700	0.483	-2.163

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0861	4.2359	5.0604	2.5825	1.5475	1.5410	1.5410	2.8680	2.8680	2.1579	2.1579	2.1703	2.1703	2.1798	2.1798	2.1795	2.1795
H2	1.0861		4.9085	5.8903	3.4761	2.1236	2.1384	2.1384	3.8255	3.8255	2.4213	2.4213	2.4484	2.4484	3.0488	3.0488	2.5030	2.5030
S3	4.2359	4.9085		1.3533	1.9012	2.7875	4.8428	4.8428	2.4493	2.4493	2.9120	2.9120	5.9025	5.9025	4.6436	4.6436	4.8505	4.8505
H4	5.0604	5.8903	1.3533		2.4851	3.7971	5.4566	5.4566	2.6982	2.6982	4.0384	4.0384	6.4961	6.4961	4.9955	4.9955	5.5455	5.5455
C5	2.5825	3.4761	1.9012	2.4851		1.5328	3.1185	3.1185	1.0769	1.0769	2.1437	2.1437	4.1337	4.1337	2.8659	2.8659	3.3985	3.3985
C6	1.5475	2.1236	2.7875	3.7971	1.5328		2.5627	2.5627	2.1749	2.1749	1.0847	1.0847	3.4981	3.4981	2.8803	2.8803	2.7666	2.7666
C7	1.5410	2.1384	4.8428	5.4566	3.1185	2.5627		2.5345	2.8290	3.5334	3.4870	2.7796	2.7832	1.0848	1.0841	2.7743	1.0849	3.4846
C8	1.5410	2.1384	4.8428	5.4566	3.1185	2.5627	2.5345		3.5334	2.8290	2.7796	3.4870	1.0848	2.7832	2.7743	1.0841	3.4846	1.0849
H9	2.8680	3.8255	2.4493	2.6982	1.0769	2.1749	2.8290	3.5334		1.7682	3.0504	2.4924	4.4117	3.8574	2.3216	3.1527	2.9936	4.0758
H10	2.8680	3.8255	2.4493	2.6982	1.0769	2.1749	3.5334	2.8290	1.7682		2.4924	3.0504	3.8574	4.4117	3.1527	2.3216	4.0758	2.9936
H11	2.1579	2.4213	2.9120	4.0384	2.1437	1.0847	3.4870	2.7796	3.0504	2.4924		1.7490	3.7370	4.3010	3.8623	3.2275	3.7469	2.5440
H12	2.1579	2.4213	2.9120	4.0384	2.1437	1.0847	2.7796	3.4870	2.4924	3.0504	1.7490		4.3010	3.7370	3.2275	3.8623	2.5440	3.7469
H13	2.1703	2.4484	5.9025	6.4961	4.1337	3.4981	2.7832	1.0848	4.4117	3.8574	3.7370	4.3010		2.5921	3.1209	1.7522	3.7817	1.7568
H14	2.1703	2.4484	5.9025	6.4961	4.1337	3.4981	1.0848	2.7832	3.8574	4.4117	4.3010	3.7370	2.5921		1.7522	3.1209	1.7568	3.7817
H15	2.1798	3.0488	4.6436	4.9955	2.8659	2.8803	1.0841	2.7743	2.3216	3.1527	3.8623	3.2275	3.1209	1.7522		2.5731	1.7597	3.7721
H16	2.1798	3.0488	4.6436	4.9955	2.8659	2.8803	2.7743	1.0841	3.1527	2.3216	3.2275	3.8623	1.7522	3.1209	2.5731		3.7721	1.7597
H17	2.1795	2.5030	4.8505	5.5455	3.3985	2.7666	1.0849	3.4846	2.9936	4.0758	3.7469	2.5440	3.7817	1.7568	1.7597	3.7721		4.3265
H18	2.1795	2.5030	4.8505	5.5455	3.3985	2.7666	3.4846	1.0849	4.0758	2.9936	2.5440	3.7469	1.7568	3.7817	3.7721	1.7597	4.3265

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	113.941	C1	C6	H11	108.864
C1	C6	H12	108.864	C1	C7	H14	110.286
C1	C7	H15	111.083	C1	C7	H17	111.004
C1	C8	H13	110.286	C1	C8	H16	111.083
C1	C8	H18	111.004	H2	C1	C6	106.158
H2	C1	C7	107.718	H2	C1	C8	107.718
S3	C5	C6	108.049	S3	C5	H9	107.399
S3	C5	H10	107.399	H4	S3	C5	98.150
C5	C6	H11	108.758	C5	C6	H12	108.758
C6	C1	C7	112.149	C6	C1	C8	112.149
C6	C5	H9	111.706	C6	C5	H10	111.706
C7	C1	C8	110.647	H9	C5	H10	110.361
H11	C6	H12	107.462	H13	C8	H16	107.778
H13	C8	H18	108.135	H14	C7	H15	107.778
H14	C7	H17	108.135	H15	C7	H17	108.442
H16	C8	H18	108.442

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.308	0.276	0.232
2	H	0.227	-0.071	0.005
3	S	0.015	-0.396	-0.423
4	H	0.063	0.207	0.219
5	C	-0.654	-0.051	-0.102
6	C	-0.388	0.042	-0.228
7	C	-0.560	-0.179	-0.403
8	C	-0.560	-0.179	-0.403
9	H	0.252	0.063	0.121
10	H	0.252	0.063	0.121
11	H	0.229	0.022	0.117
12	H	0.229	0.022	0.117
13	H	0.204	0.042	0.112
14	H	0.204	0.042	0.112
15	H	0.196	0.026	0.098
16	H	0.196	0.026	0.098
17	H	0.202	0.023	0.103
18	H	0.202	0.023	0.103

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

	x	y	z	Total
	2.021	-1.100	0.000	2.301
CHELPG	1.630	-0.965	0.000	1.894
AIM
ESP	2.027	-1.114	0.000	2.313

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.727	3.882	0.000
y	3.882	-45.957	0.000
z	0.000	0.000	-49.881

Traceless
	x	y	z
x	-5.808	3.882	0.000
y	3.882	5.847	0.000
z	0.000	0.000	-0.039

Polar
3z²-r²	-0.079
x²-y²	-7.770
xy	3.882
xz	0.000
yz	0.000

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

	x	y	z
x	12.079	0.767	0.000
y	0.767	8.705	0.000
z	0.000	0.000	7.886

<r²> (average value of r²) Å²

<r²>	315.157
(<r²>)^1/2	17.753

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

using model chemistry: HF/3-21G

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/3-21G

States and conformations

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