CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.891542
Energy at 298.15K	-595.904143
Nuclear repulsion energy

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3041	6.87
2	A'	3145	3012	34.84
3	A'	3063	2934	62.66
4	A'	3059	2930	36.67
5	A'	3058	2929	34.91
6	A'	3053	2925	10.53
7	A'	3051	2922	5.67
8	A'	1486	1423	6.48
9	A'	1473	1411	0.47
10	A'	1467	1405	1.06
11	A'	1457	1396	1.02
12	A'	1445	1384	10.14
13	A'	1395	1336	3.77
14	A'	1382	1324	2.60
15	A'	1325	1269	1.82
16	A'	1308	1253	5.27
17	A'	1222	1171	15.29
18	A'	1127	1079	1.37
19	A'	1091	1045	0.72
20	A'	1053	1009	0.07
21	A'	965	925	4.54
22	A'	904	866	0.97
23	A'	784	751	2.29
24	A'	737	706	2.17
25	A'	413	395	0.39
26	A'	312	299	0.52
27	A'	229	220	0.01
28	A'	112	107	0.86
29	A"	3149	3016	7.49
30	A"	3138	3006	58.46
31	A"	3121	2989	34.86
32	A"	3101	2970	1.40
33	A"	3083	2953	2.59
34	A"	1472	1410	7.48
35	A"	1435	1375	7.51
36	A"	1315	1259	0.41
37	A"	1287	1232	0.23
38	A"	1212	1161	0.13
39	A"	1060	1015	0.32
40	A"	953	913	2.53
41	A"	911	872	0.45
42	A"	781	748	0.00
43	A"	728	697	3.71
44	A"	239	229	0.02
45	A"	168	160	0.47
46	A"	122	117	0.03
47	A"	84	81	0.69
48	A"	54	52	0.75

Unscaled Zero Point Vibrational Energy (zpe) 35350.1 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 33861.9 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/aug-cc-pVDZ

A	B	C
0.36934	0.03183	0.03013

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.869	-2.066	0.000
C2	-2.190	-0.705	0.000
C3	2.280	2.119	0.000
S4	1.809	0.374	0.000
C5	0.000	0.558	0.000
C6	-0.670	-0.804	0.000
H7	3.373	2.159	0.000
H8	-3.960	-1.967	0.000
H9	-2.586	-2.648	0.885
H10	-2.586	-2.648	-0.885
H11	-2.516	-0.132	0.879
H12	-2.516	-0.132	-0.879
H13	1.909	2.628	0.896
H14	1.909	2.628	-0.896
H15	-0.339	-1.371	-0.880
H16	-0.339	-1.371	0.880
H17	-0.297	1.130	-0.888
H18	-0.297	1.130	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5202	6.6355	5.2758	3.8881	2.5349	7.5378	1.0954	1.0967	1.0967	2.1533	2.1533	6.7576	6.7576	2.7672	2.7672	4.1973	4.1973
C2	1.5202		5.2881	4.1421	2.5287	1.5231	6.2577	2.1737	2.1712	2.1712	1.0986	1.0986	5.3591	5.3591	2.1552	2.1552	2.7826	2.7826
C3	6.6355	5.2881		1.8081	2.7634	4.1537	1.0937	7.4594	6.8696	6.8696	5.3703	5.3703	1.0952	1.0952	4.4520	4.4520	2.8998	2.8998
S4	5.2758	4.1421	1.8081		1.8182	2.7448	2.3740	6.2259	5.4064	5.4064	4.4417	4.4417	2.4277	2.4277	2.9040	2.9040	2.4071	2.4071
C5	3.8881	2.5287	2.7634	1.8182		1.5185	3.7339	4.6970	4.2133	4.2133	2.7526	2.7526	2.9549	2.9549	2.1478	2.1478	1.0973	1.0973
C6	2.5349	1.5231	4.1537	2.7448	1.5185		5.0133	3.4893	2.8023	2.8023	2.1516	2.1516	4.3859	4.3859	1.0981	1.0981	2.1609	2.1609
H7	7.5378	6.2577	1.0937	2.3740	3.7339	5.0133		8.4147	7.7076	7.7076	6.3797	6.3797	1.7792	1.7792	5.1983	5.1983	3.9138	3.9138
H8	1.0954	2.1737	7.4594	6.2259	4.6970	3.4893	8.4147		1.7706	1.7706	2.4956	2.4956	7.5079	7.5079	3.7738	3.7738	4.8788	4.8788
H9	1.0967	2.1712	6.8696	5.4064	4.2133	2.8023	7.7076	1.7706		1.7699	2.5175	3.0737	6.9313	7.1565	3.1294	2.5843	4.7601	4.4175
H10	1.0967	2.1712	6.8696	5.4064	4.2133	2.8023	7.7076	1.7706	1.7699		3.0737	2.5175	7.1565	6.9313	2.5843	3.1294	4.4175	4.7601
H11	2.1533	1.0986	5.3703	4.4417	2.7526	2.1516	6.3797	2.4956	2.5175	3.0737		1.7570	5.2150	5.5087	3.0606	2.5050	3.1044	2.5525
H12	2.1533	1.0986	5.3703	4.4417	2.7526	2.1516	6.3797	2.4956	3.0737	2.5175	1.7570		5.5087	5.2150	2.5050	3.0606	2.5525	3.1044
H13	6.7576	5.3591	1.0952	2.4277	2.9549	4.3859	1.7792	7.5079	6.9313	7.1565	5.2150	5.5087		1.7926	4.9197	4.5879	3.2087	2.6665
H14	6.7576	5.3591	1.0952	2.4277	2.9549	4.3859	1.7792	7.5079	7.1565	6.9313	5.5087	5.2150	1.7926		4.5879	4.9197	2.6665	3.2087
H15	2.7672	2.1552	4.4520	2.9040	2.1478	1.0981	5.1983	3.7738	3.1294	2.5843	3.0606	2.5050	4.9197	4.5879		1.7597	2.5017	3.0635
H16	2.7672	2.1552	4.4520	2.9040	2.1478	1.0981	5.1983	3.7738	2.5843	3.1294	2.5050	3.0606	4.5879	4.9197	1.7597		3.0635	2.5017
H17	4.1973	2.7826	2.8998	2.4071	1.0973	2.1609	3.9138	4.8788	4.7601	4.4175	3.1044	2.5525	3.2087	2.6665	2.5017	3.0635		1.7768
H18	4.1973	2.7826	2.8998	2.4071	1.0973	2.1609	3.9138	4.8788	4.4175	4.7601	2.5525	3.1044	2.6665	3.2087	3.0635	2.5017	1.7768

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	112.808	C1	C2	H11	109.571
C1	C2	H12	109.571	C2	C1	H8	111.380
C2	C1	H9	111.098	C2	C1	H10	111.098
C2	C6	C5	112.482	C2	C6	H15	109.550
C2	C6	H16	109.550	C3	S4	C5	99.289
S4	C3	H7	107.212	S4	C3	H13	111.091
S4	C3	H14	111.091	S4	C5	C6	110.376
S4	C5	H17	108.778	S4	C5	H18	108.778
C5	C6	H15	109.288	C5	C6	H16	109.288
C6	C2	H11	109.240	C6	C2	H12	109.240
C6	C5	H17	110.365	C6	C5	H18	110.365
H7	C3	H13	108.748	H7	C3	H14	108.748
H8	C1	H9	107.748	H8	C1	H10	107.748
H9	C1	H10	107.595	H11	C2	H12	106.196
H13	C3	H14	109.858	H15	C6	H16	106.502
H17	C5	H18	108.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.660
2	C	0.791
3	C	0.487
4	S	0.307
5	C	0.419
6	C	0.704
7	H	-0.245
8	H	-0.191
9	H	-0.191
10	H	-0.191
11	H	-0.371
12	H	-0.371
13	H	-0.176
14	H	-0.176
15	H	-0.394
16	H	-0.394
17	H	-0.335
18	H	-0.335

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

	x	y	z	Total
	-1.168	1.186	0.000	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.143	3.096	0.000
y	3.096	-45.112	0.000
z	0.000	0.000	-48.175

Traceless
	x	y	z
x	-1.500	3.096	0.000
y	3.096	3.047	0.000
z	0.000	0.000	-1.548

Polar
3z²-r²	-3.095
x²-y²	-3.031
xy	3.096
xz	0.000
yz	0.000

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

	x	y	z
x	14.927	2.245	0.000
y	2.245	13.513	0.000
z	0.000	0.000	10.583

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/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: B1B95/aug-cc-pVDZ

States and conformations

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