CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.935162
Energy at 298.15K	-595.948051
Nuclear repulsion energy	302.102768

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2996	43.01
2	A'	3135	2993	60.31
3	A'	3092	2952	22.27
4	A'	3057	2919	1.88
5	A'	3054	2916	36.19
6	A'	3039	2901	7.67
7	A'	2721	2598	5.57
8	A'	1513	1444	6.70
9	A'	1509	1440	9.92
10	A'	1491	1424	0.67
11	A'	1483	1416	6.71
12	A'	1424	1360	6.75
13	A'	1389	1326	0.73
14	A'	1347	1286	20.72
15	A'	1261	1204	10.16
16	A'	1213	1158	2.25
17	A'	1149	1097	2.52
18	A'	1029	982	0.59
19	A'	994	949	1.70
20	A'	883	843	0.52
21	A'	793	757	1.79
22	A'	774	739	4.95
23	A'	525	501	1.00
24	A'	374	357	0.37
25	A'	251	239	1.14
26	A'	241	230	0.10
27	A'	181	172	1.69
28	A"	3154	3011	12.15
29	A"	3137	2994	12.27
30	A"	3129	2987	8.56
31	A"	3095	2955	12.02
32	A"	3053	2915	28.22
33	A"	1498	1430	0.52
34	A"	1485	1418	0.69
35	A"	1405	1341	9.96
36	A"	1373	1311	0.79
37	A"	1317	1257	0.02
38	A"	1217	1162	2.44
39	A"	1101	1051	0.20
40	A"	987	942	0.05
41	A"	954	910	0.72
42	A"	924	882	0.28
43	A"	766	732	2.41
44	A"	364	347	0.00
45	A"	230	220	1.34
46	A"	206	197	15.61
47	A"	95	90	0.55
48	A"	62	59	5.24

Unscaled Zero Point Vibrational Energy (zpe) 35304.2 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33705.0 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.19878	0.04018	0.03749

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.606	-0.454	0.000
H2	2.538	0.126	0.000
S3	-2.129	1.387	0.000
H4	-3.246	0.643	0.000
C5	-0.935	0.009	0.000
C6	0.476	0.588	0.000
C7	1.606	-1.318	1.260
C8	1.606	-1.318	-1.260
H9	-1.106	-0.604	0.886
H10	-1.106	-0.604	-0.886
H11	0.589	1.235	-0.877
H12	0.589	1.235	0.877
H13	2.498	-1.949	-1.297
H14	2.498	-1.949	1.297
H15	0.738	-1.984	1.294
H16	0.738	-1.984	-1.294
H17	1.592	-0.705	2.166
H18	1.592	-0.705	-2.166

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0975	4.1637	4.9738	2.5824	1.5371	1.5278	1.5278	2.8566	2.8566	2.1574	2.1574	2.1711	2.1711	2.1838	2.1838	2.1805	2.1805
H2	1.0975		4.8344	5.8067	3.4748	2.1136	2.1306	2.1306	3.8202	3.8202	2.4078	2.4078	2.4470	2.4470	3.0600	3.0600	2.5049	2.5049
S3	4.1637	4.8344		1.3419	1.8235	2.7243	4.7803	4.7803	2.4079	2.4079	2.8605	2.8605	5.8496	5.8496	4.6109	4.6109	4.7870	4.7870
H4	4.9738	5.8067	1.3419		2.3962	3.7216	5.3822	5.3822	2.6307	2.6307	3.9784	3.9784	6.4333	6.4333	4.9445	4.9445	5.4694	5.4694
C5	2.5824	3.4748	1.8235	2.3962		1.5247	3.1309	3.1309	1.0912	1.0912	2.1440	2.1440	4.1591	4.1591	2.9062	2.9062	3.4041	3.4041
C6	1.5371	2.1136	2.7243	3.7216	1.5247		2.5489	2.5489	2.1696	2.1696	1.0960	1.0960	3.4940	3.4940	2.8913	2.8913	2.7586	2.7586
C7	1.5278	2.1306	4.7803	5.3822	3.1309	2.5489		2.5201	2.8285	3.5311	3.4810	2.7740	2.7808	1.0935	1.0943	2.7786	1.0938	3.4804
C8	1.5278	2.1306	4.7803	5.3822	3.1309	2.5489	2.5201		3.5311	2.8285	2.7740	3.4810	1.0935	2.7808	2.7786	1.0943	3.4804	1.0938
H9	2.8566	3.8202	2.4079	2.6307	1.0912	2.1696	2.8285	3.5311		1.7729	3.0605	2.5011	4.4227	3.8680	2.3389	3.1717	2.9877	4.0751
H10	2.8566	3.8202	2.4079	2.6307	1.0912	2.1696	3.5311	2.8285	1.7729		2.5011	3.0605	3.8680	4.4227	3.1717	2.3389	4.0751	2.9877
H11	2.1574	2.4078	2.8605	3.9784	2.1440	1.0960	3.4810	2.7740	3.0605	2.5011		1.7548	3.7358	4.3021	3.8858	3.2493	3.7457	2.5355
H12	2.1574	2.4078	2.8605	3.9784	2.1440	1.0960	2.7740	3.4810	2.5011	3.0605	1.7548		4.3021	3.7358	3.2493	3.8858	2.5355	3.7457
H13	2.1711	2.4470	5.8496	6.4333	4.1591	3.4940	2.7808	1.0935	4.4227	3.8680	3.7358	4.3021		2.5940	3.1322	1.7597	3.7894	1.7672
H14	2.1711	2.4470	5.8496	6.4333	4.1591	3.4940	1.0935	2.7808	3.8680	4.4227	4.3021	3.7358	2.5940		1.7597	3.1322	1.7672	3.7894
H15	2.1838	3.0600	4.6109	4.9445	2.9062	2.8913	1.0943	2.7786	2.3389	3.1717	3.8858	3.2493	3.1322	1.7597		2.5884	1.7679	3.7865
H16	2.1838	3.0600	4.6109	4.9445	2.9062	2.8913	2.7786	1.0943	3.1717	2.3389	3.2493	3.8858	1.7597	3.1322	2.5884		3.7865	1.7679
H17	2.1805	2.5049	4.7870	5.4694	3.4041	2.7586	1.0938	3.4804	2.9877	4.0751	3.7457	2.5355	3.7894	1.7672	1.7679	3.7865		4.3318
H18	2.1805	2.5049	4.7870	5.4694	3.4041	2.7586	3.4804	1.0938	4.0751	2.9877	2.5355	3.7457	1.7672	3.7894	3.7865	1.7679	4.3318

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	115.009	C1	C6	H11	108.883
C1	C6	H12	108.883	C1	C7	H14	110.757
C1	C7	H15	111.719	C1	C7	H17	111.484
C1	C8	H13	110.757	C1	C8	H16	111.719
C1	C8	H18	111.484	H2	C1	C6	105.475
H2	C1	C7	107.366	H2	C1	C8	107.366
S3	C5	C6	108.580	S3	C5	H9	108.791
S3	C5	H10	108.791	H4	S3	C5	97.230
C5	C6	H11	108.681	C5	C6	H12	108.681
C6	C1	C7	112.534	C6	C1	C8	112.534
C6	C5	H9	110.987	C6	C5	H10	110.987
C7	C1	C8	111.129	H9	C5	H10	108.653
H11	C6	H12	106.359	H13	C8	H16	107.088
H13	C8	H18	107.793	H14	C7	H15	107.088
H14	C7	H17	107.793	H15	C7	H17	107.798
H16	C8	H18	107.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	H	0.115
3	S	-0.273
4	H	0.170
5	C	-0.267
6	C	-0.250
7	C	-0.451
8	C	-0.451
9	H	0.159
10	H	0.159
11	H	0.143
12	H	0.143
13	H	0.142
14	H	0.142
15	H	0.139
16	H	0.139
17	H	0.142
18	H	0.142

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

	x	y	z	Total
	0.787	-1.662	0.000	1.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.964	3.665	0.000
y	3.665	-49.801	0.000
z	0.000	0.000	-48.320

Traceless
	x	y	z
x	4.097	3.665	0.000
y	3.665	-3.159	0.000
z	0.000	0.000	-0.938

Polar
3z²-r²	-1.876
x²-y²	4.837
xy	3.665
xz	0.000
yz	0.000

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

	x	y	z
x	12.215	-1.608	0.000
y	-1.608	10.447	0.000
z	0.000	0.000	9.695

<r²> (average value of r²) Å²

<r²>	307.937
(<r²>)^1/2	17.548

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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