CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-595.871643
Energy at 298.15K	-595.884282
Nuclear repulsion energy	296.094060

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3033	6.86
2	A'	3137	3001	35.92
3	A'	3059	2926	17.65
4	A'	3055	2923	106.19
5	A'	3054	2921	21.64
6	A'	3047	2914	5.18
7	A'	3042	2910	10.17
8	A'	1508	1443	7.34
9	A'	1497	1432	1.33
10	A'	1489	1425	0.75
11	A'	1484	1419	1.10
12	A'	1479	1415	13.85
13	A'	1412	1350	3.71
14	A'	1394	1334	3.89
15	A'	1367	1307	3.26
16	A'	1328	1270	6.66
17	A'	1243	1189	15.84
18	A'	1127	1078	2.56
19	A'	1083	1036	0.94
20	A'	1045	1000	0.38
21	A'	984	941	6.55
22	A'	905	866	1.42
23	A'	782	748	1.45
24	A'	737	705	2.16
25	A'	415	397	0.55
26	A'	312	298	0.66
27	A'	233	223	0.01
28	A'	112	108	0.96
29	A"	3145	3008	8.99
30	A"	3132	2996	56.13
31	A"	3112	2977	40.91
32	A"	3092	2958	1.03
33	A"	3075	2941	3.92
34	A"	1497	1432	9.47
35	A"	1467	1403	10.82
36	A"	1325	1268	0.48
37	A"	1298	1241	0.30
38	A"	1222	1169	0.09
39	A"	1074	1028	0.36
40	A"	978	936	3.21
41	A"	922	882	0.83
42	A"	791	757	0.02
43	A"	738	706	3.84
44	A"	244	233	0.03
45	A"	178	170	0.58
46	A"	125	119	0.02
47	A"	90	86	0.74
48	A"	55	53	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35529.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33987.6 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 B1B95/6-31+G**

A	B	C
0.36992	0.03174	0.03005

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.865	-2.081	0.000
C2	-2.191	-0.715	0.000
C3	2.275	2.129	0.000
S4	1.809	0.383	0.000
C5	0.000	0.559	0.000
C6	-0.668	-0.808	0.000
H7	3.365	2.173	0.000
H8	-3.954	-1.990	0.000
H9	-2.580	-2.662	0.883
H10	-2.580	-2.662	-0.883
H11	-2.519	-0.144	0.877
H12	-2.519	-0.144	-0.877
H13	1.907	2.640	0.893
H14	1.907	2.640	-0.893
H15	-0.336	-1.374	-0.878
H16	-0.336	-1.374	0.878
H17	-0.302	1.129	-0.886
H18	-0.302	1.129	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5233	6.6450	5.2840	3.8964	2.5395	7.5445	1.0930	1.0941	1.0941	2.1547	2.1547	6.7723	6.7723	2.7692	2.7692	4.2019	4.2019
C2	1.5233		5.2956	4.1483	2.5350	1.5263	6.2625	2.1756	2.1725	2.1725	1.0966	1.0966	5.3714	5.3714	2.1560	2.1560	2.7843	2.7843
C3	6.6450	5.2956		1.8075	2.7645	4.1584	1.0908	7.4685	6.8783	6.8783	5.3781	5.3781	1.0924	1.0924	4.4569	4.4569	2.9036	2.9036
S4	5.2840	4.1483	1.8075		1.8175	2.7484	2.3720	6.2327	5.4143	5.4143	4.4472	4.4472	2.4291	2.4291	2.9084	2.9084	2.4077	2.4077
C5	3.8964	2.5350	2.7645	1.8175		1.5218	3.7323	4.7048	4.2204	4.2204	2.7584	2.7584	2.9604	2.9604	2.1498	2.1498	1.0954	1.0954
C6	2.5395	1.5263	4.1584	2.7484	1.5218		5.0154	3.4925	2.8057	2.8057	2.1534	2.1534	4.3952	4.3952	1.0962	1.0962	2.1607	2.1607
H7	7.5445	6.2625	1.0908	2.3720	3.7323	5.0154		8.4207	7.7139	7.7139	6.3846	6.3846	1.7724	1.7724	5.2011	5.2011	3.9150	3.9150
H8	1.0930	2.1756	7.4685	6.2327	4.7048	3.4925	8.4207		1.7659	1.7659	2.4974	2.4974	7.5227	7.5227	3.7741	3.7741	4.8833	4.8833
H9	1.0941	2.1725	6.8783	5.4143	4.2204	2.8057	7.7139	1.7659		1.7651	2.5188	3.0724	6.9460	7.1693	3.1298	2.5875	4.7626	4.4222
H10	1.0941	2.1725	6.8783	5.4143	4.2204	2.8057	7.7139	1.7659	1.7651		3.0724	2.5188	7.1693	6.9460	2.5875	3.1298	4.4222	4.7626
H11	2.1547	1.0966	5.3781	4.4472	2.7584	2.1534	6.3846	2.4974	2.5188	3.0724		1.7538	5.2290	5.5202	3.0594	2.5059	3.1048	2.5560
H12	2.1547	1.0966	5.3781	4.4472	2.7584	2.1534	6.3846	2.4974	3.0724	2.5188	1.7538		5.5202	5.2290	2.5059	3.0594	2.5560	3.1048
H13	6.7723	5.3714	1.0924	2.4291	2.9604	4.3952	1.7724	7.5227	6.9460	7.1693	5.2290	5.5202		1.7853	4.9275	4.5983	3.2139	2.6770
H14	6.7723	5.3714	1.0924	2.4291	2.9604	4.3952	1.7724	7.5227	7.1693	6.9460	5.5202	5.2290	1.7853		4.5983	4.9275	2.6770	3.2139
H15	2.7692	2.1560	4.4569	2.9084	2.1498	1.0962	5.2011	3.7741	3.1298	2.5875	3.0594	2.5059	4.9275	4.5983		1.7563	2.5028	3.0619
H16	2.7692	2.1560	4.4569	2.9084	2.1498	1.0962	5.2011	3.7741	2.5875	3.1298	2.5059	3.0594	4.5983	4.9275	1.7563		3.0619	2.5028
H17	4.2019	2.7843	2.9036	2.4077	1.0954	2.1607	3.9150	4.8833	4.7626	4.4222	3.1048	2.5560	3.2139	2.6770	2.5028	3.0619		1.7714
H18	4.2019	2.7843	2.9036	2.4077	1.0954	2.1607	3.9150	4.8833	4.4222	4.7626	2.5560	3.1048	2.6770	3.2139	3.0619	2.5028	1.7714

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	112.756	C1	C2	H11	109.575
C1	C2	H12	109.575	C2	C1	H8	111.457
C2	C1	H9	111.140	C2	C1	H10	111.140
C2	C6	C5	112.538	C2	C6	H15	109.498
C2	C6	H16	109.498	C3	S4	C5	99.396
S4	C3	H7	107.255	S4	C3	H13	111.390
S4	C3	H14	111.390	S4	C5	C6	110.468
S4	C5	H17	108.968	S4	C5	H18	108.968
C5	C6	H15	109.326	C5	C6	H16	109.326
C6	C2	H11	109.269	C6	C2	H12	109.269
C6	C5	H17	110.231	C6	C5	H18	110.231
H7	C3	H13	108.552	H7	C3	H14	108.552
H8	C1	H9	107.692	H8	C1	H10	107.692
H9	C1	H10	107.534	H11	C2	H12	106.184
H13	C3	H14	109.593	H15	C6	H16	106.471
H17	C5	H18	107.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.630
2	C	-0.167
3	C	-0.579
4	S	0.043
5	C	-0.378
6	C	-0.330
7	H	0.189
8	H	0.159
9	H	0.158
10	H	0.158
11	H	0.154
12	H	0.154
13	H	0.184
14	H	0.184
15	H	0.170
16	H	0.170
17	H	0.181
18	H	0.181

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

	x	y	z	Total
	-1.195	1.261	0.000	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.221	3.277	0.000
y	3.277	-44.891	0.000
z	0.000	0.000	-48.317

Traceless
	x	y	z
x	-1.618	3.277	0.000
y	3.277	3.378	0.000
z	0.000	0.000	-1.761

Polar
3z²-r²	-3.521
x²-y²	-3.330
xy	3.277
xz	0.000
yz	0.000

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

	x	y	z
x	13.564	1.929	0.000
y	1.929	12.213	0.000
z	0.000	0.000	9.818

<r²> (average value of r²) Å²

<r²>	369.627
(<r²>)^1/2	19.226

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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