CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-595.866940
Energy at 298.15K	-595.879600
Nuclear repulsion energy	296.189328

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3032	6.48
2	A'	3146	3004	32.91
3	A'	3064	2926	14.44
4	A'	3062	2923	86.27
5	A'	3060	2921	23.99
6	A'	3052	2914	4.70
7	A'	3047	2909	8.59
8	A'	1517	1449	4.15
9	A'	1505	1437	0.83
10	A'	1496	1429	0.54
11	A'	1493	1425	1.49
12	A'	1487	1420	13.05
13	A'	1420	1355	2.25
14	A'	1401	1337	3.97
15	A'	1371	1309	4.40
16	A'	1332	1272	5.46
17	A'	1245	1188	18.02
18	A'	1131	1080	2.51
19	A'	1084	1035	0.87
20	A'	1048	1000	0.67
21	A'	987	943	7.79
22	A'	908	867	1.35
23	A'	784	748	1.70
24	A'	739	706	2.30
25	A'	414	395	0.45
26	A'	312	298	0.62
27	A'	232	221	0.01
28	A'	112	107	0.97
29	A"	3153	3010	10.62
30	A"	3140	2998	51.68
31	A"	3119	2978	42.66
32	A"	3098	2958	0.81
33	A"	3081	2942	3.93
34	A"	1505	1437	6.94
35	A"	1477	1410	9.13
36	A"	1330	1270	0.31
37	A"	1303	1244	0.28
38	A"	1228	1172	0.17
39	A"	1079	1030	0.57
40	A"	982	938	4.52
41	A"	924	882	0.94
42	A"	793	757	0.01
43	A"	740	707	4.86
44	A"	247	236	0.02
45	A"	182	174	0.56
46	A"	128	122	0.01
47	A"	92	88	0.85
48	A"	57	54	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35640.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34029.2 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 B1B95/6-31G**

A	B	C
0.37023	0.03176	0.03007

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.868	-2.074	0.000
C2	-2.192	-0.710	0.000
C3	2.282	2.123	0.000
S4	1.808	0.378	0.000
C5	0.000	0.560	0.000
C6	-0.670	-0.806	0.000
H7	3.371	2.162	0.000
H8	-3.957	-1.981	0.000
H9	-2.584	-2.655	0.882
H10	-2.584	-2.655	-0.882
H11	-2.518	-0.137	0.876
H12	-2.518	-0.137	-0.876
H13	1.915	2.635	0.892
H14	1.915	2.635	-0.892
H15	-0.338	-1.373	-0.878
H16	-0.338	-1.373	0.878
H17	-0.301	1.131	-0.885
H18	-0.301	1.131	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5224	6.6432	5.2804	3.8943	2.5379	7.5413	1.0925	1.0937	1.0937	2.1543	2.1543	6.7712	6.7712	2.7685	2.7685	4.2001	4.2001
C2	1.5224		5.2950	4.1457	2.5335	1.5257	6.2607	2.1746	2.1713	2.1713	1.0963	1.0963	5.3715	5.3715	2.1559	2.1559	2.7831	2.7831
C3	6.6432	5.2950		1.8074	2.7653	4.1579	1.0905	7.4669	6.8760	6.8760	5.3771	5.3771	1.0920	1.0920	4.4553	4.4553	2.9049	2.9049
S4	5.2804	4.1457	1.8074		1.8173	2.7464	2.3713	6.2290	5.4104	5.4104	4.4443	4.4443	2.4289	2.4289	2.9055	2.9055	2.4081	2.4081
C5	3.8943	2.5335	2.7653	1.8173		1.5217	3.7323	4.7024	4.2182	4.2182	2.7561	2.7561	2.9611	2.9611	2.1495	2.1495	1.0951	1.0951
C6	2.5379	1.5257	4.1579	2.7464	1.5217		5.0136	3.4907	2.8038	2.8038	2.1525	2.1525	4.3953	4.3953	1.0958	1.0958	2.1611	2.1611
H7	7.5413	6.2607	1.0905	2.3713	3.7323	5.0136		8.4178	7.7100	7.7100	6.3827	6.3827	1.7722	1.7722	5.1979	5.1979	3.9159	3.9159
H8	1.0925	2.1746	7.4669	6.2290	4.7024	3.4907	8.4178		1.7652	1.7652	2.4971	2.4971	7.5219	7.5219	3.7731	3.7731	4.8812	4.8812
H9	1.0937	2.1713	6.8760	5.4104	4.2182	2.8038	7.7100	1.7652		1.7639	2.5186	3.0715	6.9445	7.1675	3.1282	2.5865	4.7606	4.4206
H10	1.0937	2.1713	6.8760	5.4104	4.2182	2.8038	7.7100	1.7652	1.7639		3.0715	2.5186	7.1675	6.9445	2.5865	3.1282	4.4206	4.7606
H11	2.1543	1.0963	5.3771	4.4443	2.7561	2.1525	6.3827	2.4971	2.5186	3.0715		1.7522	5.2287	5.5196	3.0588	2.5062	3.1021	2.5539
H12	2.1543	1.0963	5.3771	4.4443	2.7561	2.1525	6.3827	2.4971	3.0715	2.5186	1.7522		5.5196	5.2287	2.5062	3.0588	2.5539	3.1021
H13	6.7712	5.3715	1.0920	2.4289	2.9611	4.3953	1.7722	7.5219	6.9445	7.1675	5.2287	5.5196		1.7842	4.9263	4.5975	3.2146	2.6787
H14	6.7712	5.3715	1.0920	2.4289	2.9611	4.3953	1.7722	7.5219	7.1675	6.9445	5.5196	5.2287	1.7842		4.5975	4.9263	2.6787	3.2146
H15	2.7685	2.1559	4.4553	2.9055	2.1495	1.0958	5.1979	3.7731	3.1282	2.5865	3.0588	2.5062	4.9263	4.5975		1.7550	2.5036	3.0617
H16	2.7685	2.1559	4.4553	2.9055	2.1495	1.0958	5.1979	3.7731	2.5865	3.1282	2.5062	3.0588	4.5975	4.9263	1.7550		3.0617	2.5036
H17	4.2001	2.7831	2.9049	2.4081	1.0951	2.1611	3.9159	4.8812	4.7606	4.4206	3.1021	2.5539	3.2146	2.6787	2.5036	3.0617		1.7698
H18	4.2001	2.7831	2.9049	2.4081	1.0951	2.1611	3.9159	4.8812	4.4206	4.7606	2.5539	3.1021	2.6787	3.2146	3.0617	2.5036	1.7698

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	112.741	C1	C2	H11	109.629
C1	C2	H12	109.629	C2	C1	H8	111.479
C2	C1	H9	111.140	C2	C1	H10	111.140
C2	C6	C5	112.479	C2	C6	H15	109.557
C2	C6	H16	109.557	C3	S4	C5	99.440
S4	C3	H7	107.220	S4	C3	H13	111.395
S4	C3	H14	111.395	S4	C5	C6	110.361
S4	C5	H17	109.023	S4	C5	H18	109.023
C5	C6	H15	109.327	C5	C6	H16	109.327
C6	C2	H11	109.264	C6	C2	H12	109.264
C6	C5	H17	110.282	C6	C5	H18	110.282
H7	C3	H13	108.583	H7	C3	H14	108.583
H8	C1	H9	107.699	H8	C1	H10	107.699
H9	C1	H10	107.497	H11	C2	H12	106.096
H13	C3	H14	109.558	H15	C6	H16	106.409
H17	C5	H18	107.814

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.362
2	C	-0.224
3	C	-0.517
4	S	0.098
5	C	-0.373
6	C	-0.226
7	H	0.159
8	H	0.120
9	H	0.122
10	H	0.122
11	H	0.116
12	H	0.116
13	H	0.151
14	H	0.151
15	H	0.132
16	H	0.132
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
	-1.174	1.235	0.000	1.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.242	3.280	0.000
y	3.280	-43.759	0.000
z	0.000	0.000	-47.542

Traceless
	x	y	z
x	-1.591	3.280	0.000
y	3.280	3.633	0.000
z	0.000	0.000	-2.042

Polar
3z²-r²	-4.084
x²-y²	-3.483
xy	3.280
xz	0.000
yz	0.000

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

	x	y	z
x	12.525	1.991	0.000
y	1.991	10.975	0.000
z	0.000	0.000	8.593

<r²> (average value of r²) Å²

<r²>	368.750
(<r²>)^1/2	19.203

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

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

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: B1B95/6-31G**

States and conformations

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