CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-595.936876
Energy at 298.15K	-595.949381
HF Energy	-595.936876
Nuclear repulsion energy	294.740777

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3036	10.94
2	A'	3045	3002	45.06
3	A'	2978	2936	32.32
4	A'	2976	2935	106.34
5	A'	2974	2932	22.35
6	A'	2965	2924	9.25
7	A'	2960	2919	6.75
8	A'	1484	1463	4.58
9	A'	1471	1451	0.83
10	A'	1461	1441	0.38
11	A'	1456	1435	0.51
12	A'	1452	1431	10.61
13	A'	1386	1366	1.20
14	A'	1360	1341	3.06
15	A'	1327	1308	4.83
16	A'	1307	1288	4.67
17	A'	1223	1206	19.55
18	A'	1101	1086	1.80
19	A'	1040	1025	1.09
20	A'	1005	991	0.75
21	A'	958	944	3.82
22	A'	883	871	0.63
23	A'	735	725	2.68
24	A'	688	678	1.86
25	A'	416	410	0.46
26	A'	306	302	0.52
27	A'	233	230	0.01
28	A'	111	110	0.80
29	A"	3050	3007	12.38
30	A"	3040	2998	83.31
31	A"	3023	2981	41.01
32	A"	3000	2958	0.09
33	A"	2984	2942	3.94
34	A"	1471	1451	6.22
35	A"	1440	1420	6.28
36	A"	1310	1292	0.29
37	A"	1282	1264	0.30
38	A"	1205	1189	0.16
39	A"	1056	1041	0.40
40	A"	956	942	2.95
41	A"	909	897	0.43
42	A"	782	771	0.00
43	A"	727	717	3.86
44	A"	238	235	0.02
45	A"	173	170	0.54
46	A"	121	119	0.02
47	A"	80	78	0.59
48	A"	43	42	0.66

Unscaled Zero Point Vibrational Energy (zpe) 34634.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34149.6 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 B97D3/cc-pVTZ

A	B	C
0.36569	0.03144	0.02975

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.890	-2.075	0.000
C2	-2.206	-0.706	0.000
C3	2.296	2.132	0.000
S4	1.822	0.374	0.000
C5	0.000	0.560	0.000
C6	-0.677	-0.809	0.000
H7	3.388	2.172	0.000
H8	-3.980	-1.977	0.000
H9	-2.605	-2.657	0.884
H10	-2.605	-2.657	-0.884
H11	-2.530	-0.132	0.878
H12	-2.530	-0.132	-0.878
H13	1.922	2.639	0.895
H14	1.922	2.639	-0.895
H15	-0.347	-1.377	-0.879
H16	-0.347	-1.377	0.879
H17	-0.293	1.133	-0.887
H18	-0.293	1.133	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5299	6.6780	5.3104	3.9104	2.5497	7.5790	1.0949	1.0959	1.0959	2.1623	2.1623	6.7947	6.7947	2.7790	2.7790	4.2217	4.2217
C2	1.5299		5.3223	4.1706	2.5434	1.5326	6.2907	2.1827	2.1783	2.1783	1.0982	1.0982	5.3877	5.3877	2.1626	2.1626	2.7983	2.7983
C3	6.6780	5.3223		1.8214	2.7832	4.1819	1.0924	7.5023	6.9095	6.9095	5.4027	5.4027	1.0941	1.0941	4.4809	4.4809	2.9137	2.9137
S4	5.3104	4.1706	1.8214		1.8319	2.7648	2.3839	6.2609	5.4377	5.4377	4.4687	4.4687	2.4372	2.4372	2.9235	2.9235	2.4165	2.4165
C5	3.9104	2.5434	2.7832	1.8319		1.5265	3.7518	4.7201	4.2324	4.2324	2.7658	2.7658	2.9692	2.9692	2.1551	2.1551	1.0964	1.0964
C6	2.5497	1.5326	4.1819	2.7648	1.5265		5.0401	3.5042	2.8135	2.8135	2.1594	2.1594	4.4087	4.4087	1.0975	1.0975	2.1693	2.1693
H7	7.5790	6.2907	1.0924	2.3839	3.7518	5.0401		8.4560	7.7467	7.7467	6.4107	6.4107	1.7799	1.7799	5.2268	5.2268	3.9261	3.9261
H8	1.0949	2.1827	7.5023	6.2609	4.7201	3.5042	8.4560		1.7703	1.7703	2.5061	2.5061	7.5460	7.5460	3.7856	3.7856	4.9050	4.9050
H9	1.0959	2.1783	6.9095	5.4377	4.2324	2.8135	7.7467	1.7703		1.7682	2.5258	3.0799	6.9666	7.1901	3.1374	2.5951	4.7799	4.4397
H10	1.0959	2.1783	6.9095	5.4377	4.2324	2.8135	7.7467	1.7703	1.7682		3.0799	2.5258	7.1901	6.9666	2.5951	3.1374	4.4397	4.7799
H11	2.1623	1.0982	5.4027	4.4687	2.7658	2.1594	6.4107	2.5061	2.5258	3.0799		1.7564	5.2434	5.5350	3.0662	2.5126	3.1177	2.5699
H12	2.1623	1.0982	5.4027	4.4687	2.7658	2.1594	6.4107	2.5061	3.0799	2.5258	1.7564		5.5350	5.2434	2.5126	3.0662	2.5699	3.1177
H13	6.7947	5.3877	1.0941	2.4372	2.9692	4.4087	1.7799	7.5460	6.9666	7.1901	5.2434	5.5350		1.7896	4.9419	4.6126	3.2166	2.6779
H14	6.7947	5.3877	1.0941	2.4372	2.9692	4.4087	1.7799	7.5460	7.1901	6.9666	5.5350	5.2434	1.7896		4.6126	4.9419	2.6779	3.2166
H15	2.7790	2.1626	4.4809	2.9235	2.1551	1.0975	5.2268	3.7856	3.1374	2.5951	3.0662	2.5126	4.9419	4.6126		1.7582	2.5112	3.0701
H16	2.7790	2.1626	4.4809	2.9235	2.1551	1.0975	5.2268	3.7856	2.5951	3.1374	2.5126	3.0662	4.6126	4.9419	1.7582		3.0701	2.5112
H17	4.2217	2.7983	2.9137	2.4165	1.0964	2.1693	3.9261	4.9050	4.7799	4.4397	3.1177	2.5699	3.2166	2.6779	2.5112	3.0701		1.7741
H18	4.2217	2.7983	2.9137	2.4165	1.0964	2.1693	3.9261	4.9050	4.4397	4.7799	2.5699	3.1177	2.6779	3.2166	3.0701	2.5112	1.7741

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	112.863	C1	C2	H11	109.589
C1	C2	H12	109.589	C2	C1	H8	111.553
C2	C1	H9	110.999	C2	C1	H10	110.999
C2	C6	C5	112.694	C2	C6	H15	109.459
C2	C6	H16	109.459	C3	S4	C5	99.665
S4	C3	H7	107.526	S4	C3	H13	111.036
S4	C3	H14	111.036	S4	C5	C6	110.766
S4	C5	H17	108.744	S4	C5	H18	108.744
C5	C6	H15	109.299	C5	C6	H16	109.299
C6	C2	H11	109.201	C6	C2	H12	109.201
C6	C5	H17	110.327	C6	C5	H18	110.327
H7	C3	H13	108.797	H7	C3	H14	108.797
H8	C1	H9	107.779	H8	C1	H10	107.779
H9	C1	H10	107.558	H11	C2	H12	106.175
H13	C3	H14	109.576	H15	C6	H16	106.436
H17	C5	H18	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.121
3	C	-0.261
4	S	-0.101
5	C	-0.123
6	C	-0.122
7	H	0.102
8	H	0.084
9	H	0.080
10	H	0.080
11	H	0.069
12	H	0.069
13	H	0.095
14	H	0.095
15	H	0.078
16	H	0.078
17	H	0.082
18	H	0.082

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

	x	y	z	Total
	-1.116	1.126	0.000	1.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.158	2.879	0.000
y	2.879	-45.143	0.000
z	0.000	0.000	-48.077

Traceless
	x	y	z
x	-1.548	2.879	0.000
y	2.879	2.974	0.000
z	0.000	0.000	-1.427

Polar
3z²-r²	-2.854
x²-y²	-3.015
xy	2.879
xz	0.000
yz	0.000

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

	x	y	z
x	14.758	2.468	0.000
y	2.468	13.132	0.000
z	0.000	0.000	9.728

<r²> (average value of r²) Å²

<r²>	372.787
(<r²>)^1/2	19.308

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

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