CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.951731
Energy at 298.15K	-595.964380
Nuclear repulsion energy	295.528725

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3038	6.99
2	A'	3138	3007	35.66
3	A'	3058	2930	61.48
4	A'	3053	2926	53.91
5	A'	3052	2924	20.85
6	A'	3047	2920	8.34
7	A'	3044	2917	5.89
8	A'	1490	1428	7.12
9	A'	1477	1415	0.52
10	A'	1471	1410	1.17
11	A'	1462	1401	1.10
12	A'	1449	1389	10.47
13	A'	1399	1341	3.69
14	A'	1388	1330	2.80
15	A'	1331	1275	1.50
16	A'	1316	1261	5.93
17	A'	1231	1179	14.45
18	A'	1128	1081	1.63
19	A'	1089	1044	0.69
20	A'	1052	1008	0.15
21	A'	970	929	4.77
22	A'	907	869	0.93
23	A'	783	750	2.49
24	A'	734	703	2.09
25	A'	420	403	0.41
26	A'	316	303	0.51
27	A'	235	225	0.01
28	A'	116	111	0.91
29	A"	3145	3014	8.26
30	A"	3132	3001	61.48
31	A"	3115	2985	30.88
32	A"	3094	2965	1.37
33	A"	3077	2948	2.75
34	A"	1477	1415	7.57
35	A"	1439	1379	7.65
36	A"	1320	1265	0.40
37	A"	1295	1241	0.19
38	A"	1217	1166	0.15
39	A"	1066	1021	0.32
40	A"	957	917	2.71
41	A"	916	878	0.43
42	A"	787	754	0.00
43	A"	732	701	3.96
44	A"	243	233	0.03
45	A"	168	161	0.51
46	A"	124	119	0.03
47	A"	86	82	0.68
48	A"	54	52	0.80

Unscaled Zero Point Vibrational Energy (zpe) 35382.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33907.2 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.36879	0.03163	0.02996

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.883	-2.063	0.000
C2	-2.199	-0.702	0.000
C3	2.298	2.118	0.000
S4	1.813	0.371	0.000
C5	0.000	0.559	0.000
C6	-0.676	-0.804	0.000
H7	3.393	2.149	0.000
H8	-3.975	-1.960	0.000
H9	-2.602	-2.648	0.886
H10	-2.602	-2.648	-0.886
H11	-2.524	-0.127	0.880
H12	-2.524	-0.127	-0.880
H13	1.930	2.630	0.898
H14	1.930	2.630	-0.898
H15	-0.345	-1.374	-0.881
H16	-0.345	-1.374	0.881
H17	-0.295	1.133	-0.890
H18	-0.295	1.133	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5234	6.6573	5.2894	3.8971	2.5411	7.5579	1.0971	1.0984	1.0984	2.1567	2.1567	6.7816	6.7816	2.7735	2.7735	4.2075	4.2075
C2	1.5234		5.3074	4.1528	2.5347	1.5265	6.2760	2.1771	2.1760	2.1760	1.1004	1.1004	5.3806	5.3806	2.1593	2.1593	2.7897	2.7897
C3	6.6573	5.3074		1.8132	2.7765	4.1688	1.0953	7.4820	6.8926	6.8926	5.3911	5.3911	1.0969	1.0969	4.4667	4.4667	2.9127	2.9127
S4	5.2894	4.1528	1.8132		1.8231	2.7522	2.3782	6.2402	5.4217	5.4217	4.4538	4.4538	2.4335	2.4335	2.9116	2.9116	2.4119	2.4119
C5	3.8971	2.5347	2.7765	1.8231		1.5216	3.7465	4.7064	4.2241	4.2241	2.7598	2.7598	2.9694	2.9694	2.1520	2.1520	1.0990	1.0990
C6	2.5411	1.5265	4.1688	2.7522	1.5216		5.0269	3.4963	2.8102	2.8102	2.1565	2.1565	4.4029	4.4029	1.0999	1.0999	2.1654	2.1654
H7	7.5579	6.2760	1.0953	2.3782	3.7465	5.0269		8.4362	7.7287	7.7287	6.4001	6.4001	1.7822	1.7822	5.2109	5.2109	3.9270	3.9270
H8	1.0971	2.1771	7.4820	6.2402	4.7064	3.4963	8.4362		1.7730	1.7730	2.4981	2.4981	7.5328	7.5328	3.7814	3.7814	4.8891	4.8891
H9	1.0984	2.1760	6.8926	5.4217	4.2241	2.8102	7.7287	1.7730		1.7725	2.5224	3.0791	6.9565	7.1816	3.1372	2.5921	4.7720	4.4292
H10	1.0984	2.1760	6.8926	5.4217	4.2241	2.8102	7.7287	1.7730	1.7725		3.0791	2.5224	7.1816	6.9565	2.5921	3.1372	4.4292	4.7720
H11	2.1567	1.1004	5.3911	4.4538	2.7598	2.1565	6.4001	2.4981	2.5224	3.0791		1.7594	5.2381	5.5315	3.0666	2.5107	3.1125	2.5606
H12	2.1567	1.1004	5.3911	4.4538	2.7598	2.1565	6.4001	2.4981	3.0791	2.5224	1.7594		5.5315	5.2381	2.5107	3.0666	2.5606	3.1125
H13	6.7816	5.3806	1.0969	2.4335	2.9694	4.4029	1.7822	7.5328	6.9565	7.1816	5.2381	5.5315		1.7959	4.9361	4.6044	3.2227	2.6815
H14	6.7816	5.3806	1.0969	2.4335	2.9694	4.4029	1.7822	7.5328	7.1816	6.9565	5.5315	5.2381	1.7959		4.6044	4.9361	2.6815	3.2227
H15	2.7735	2.1593	4.4667	2.9116	2.1520	1.0999	5.2109	3.7814	3.1372	2.5921	3.0666	2.5107	4.9361	4.6044		1.7621	2.5070	3.0693
H16	2.7735	2.1593	4.4667	2.9116	2.1520	1.0999	5.2109	3.7814	2.5921	3.1372	2.5107	3.0666	4.6044	4.9361	1.7621		3.0693	2.5070
H17	4.2075	2.7897	2.9127	2.4119	1.0990	2.1654	3.9270	4.8891	4.7720	4.4292	3.1125	2.5606	3.2227	2.6815	2.5070	3.0693		1.7795
H18	4.2075	2.7897	2.9127	2.4119	1.0990	2.1654	3.9270	4.8891	4.4292	4.7720	2.5606	3.1125	2.6815	3.2227	3.0693	2.5070	1.7795

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.859	C1	C2	H11	109.516
C1	C2	H12	109.516	C2	C1	H8	111.319
C2	C1	H9	111.158	C2	C1	H10	111.158
C2	C6	C5	112.522	C2	C6	H15	109.539
C2	C6	H16	109.539	C3	S4	C5	99.559
S4	C3	H7	107.108	S4	C3	H13	111.091
S4	C3	H14	111.091	S4	C5	C6	110.424
S4	C5	H17	108.719	S4	C5	H18	108.719
C5	C6	H15	109.298	C5	C6	H16	109.298
C6	C2	H11	109.289	C6	C2	H12	109.289
C6	C5	H17	110.401	C6	C5	H18	110.401
H7	C3	H13	108.778	H7	C3	H14	108.778
H8	C1	H9	107.719	H8	C1	H10	107.719
H9	C1	H10	107.589	H11	C2	H12	106.151
H13	C3	H14	109.900	H15	C6	H16	106.460
H17	C5	H18	108.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.425
2	C	0.619
3	C	0.258
4	S	0.309
5	C	0.259
6	C	0.551
7	H	-0.175
8	H	-0.131
9	H	-0.122
10	H	-0.122
11	H	-0.286
12	H	-0.286
13	H	-0.103
14	H	-0.103
15	H	-0.300
16	H	-0.300
17	H	-0.246
18	H	-0.246

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

	x	y	z	Total
	-1.188	1.217	0.000	1.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.119	3.174	0.000
y	3.174	-45.000	0.000
z	0.000	0.000	-48.176

Traceless
	x	y	z
x	-1.531	3.174	0.000
y	3.174	3.147	0.000
z	0.000	0.000	-1.617

Polar
3z²-r²	-3.233
x²-y²	-3.119
xy	3.174
xz	0.000
yz	0.000

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

	x	y	z
x	14.941	2.243	0.000
y	2.243	13.479	0.000
z	0.000	0.000	10.579

<r²> (average value of r²) Å²

<r²>	370.687
(<r²>)^1/2	19.253

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 (Butane, 1-(methylthio)-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)