CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.936626
Energy at 298.15K	-595.949327
Nuclear repulsion energy	296.353891

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3029	5.14
2	A'	3142	3000	30.53
3	A'	3062	2924	15.78
4	A'	3059	2920	82.69
5	A'	3056	2918	18.39
6	A'	3049	2911	2.74
7	A'	3044	2906	7.31
8	A'	1512	1444	4.28
9	A'	1499	1431	0.82
10	A'	1489	1422	0.49
11	A'	1485	1418	1.69
12	A'	1481	1413	10.72
13	A'	1414	1350	1.87
14	A'	1399	1336	3.30
15	A'	1357	1295	4.55
16	A'	1333	1273	4.37
17	A'	1245	1188	19.89
18	A'	1132	1081	1.90
19	A'	1086	1037	0.67
20	A'	1048	1001	0.44
21	A'	982	937	6.71
22	A'	909	868	0.88
23	A'	790	755	1.77
24	A'	742	708	2.13
25	A'	419	400	0.37
26	A'	315	300	0.49
27	A'	236	225	0.01
28	A'	115	110	0.93
29	A"	3151	3008	8.00
30	A"	3136	2994	48.94
31	A"	3116	2974	32.81
32	A"	3094	2954	1.06
33	A"	3077	2937	3.09
34	A"	1500	1432	6.50
35	A"	1469	1403	7.20
36	A"	1334	1273	0.27
37	A"	1307	1248	0.21
38	A"	1231	1175	0.16
39	A"	1075	1026	0.33
40	A"	975	931	3.46
41	A"	923	882	0.68
42	A"	793	757	0.00
43	A"	739	705	4.70
44	A"	247	236	0.03
45	A"	183	175	0.55
46	A"	130	124	0.03
47	A"	91	87	0.83
48	A"	57	54	0.83

Unscaled Zero Point Vibrational Energy (zpe) 35599.5 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33986.9 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.37234	0.03177	0.03009

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.867	-2.077	0.000
C2	-2.192	-0.711	0.000
C3	2.286	2.119	0.000
S4	1.804	0.381	0.000
C5	0.000	0.563	0.000
C6	-0.669	-0.805	0.000
H7	3.377	2.148	0.000
H8	-3.956	-1.984	0.000
H9	-2.582	-2.658	0.882
H10	-2.582	-2.658	-0.882
H11	-2.520	-0.138	0.876
H12	-2.520	-0.138	-0.876
H13	1.922	2.631	0.893
H14	1.922	2.631	-0.893
H15	-0.335	-1.371	-0.877
H16	-0.335	-1.371	0.877
H17	-0.299	1.134	-0.885
H18	-0.299	1.134	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		1.5235	6.6448	5.2775	3.8970	2.5395	7.5382	1.0929	1.0941	1.0941	2.1552	2.1552	6.7740	6.7740	2.7705	2.7705	4.2057	4.2057
C2	1.5235		5.2973	4.1422	2.5354	1.5265	6.2595	2.1750	2.1728	2.1728	1.0966	1.0966	5.3746	5.3746	2.1574	2.1574	2.7879	2.7879
C3	6.6448	5.2973		1.8032	2.7652	4.1567	1.0908	7.4693	6.8768	6.8768	5.3816	5.3816	1.0921	1.0921	4.4521	4.4521	2.9042	2.9042
S4	5.2775	4.1422	1.8032		1.8126	2.7420	2.3653	6.2259	5.4080	5.4080	4.4419	4.4419	2.4232	2.4232	2.9009	2.9009	2.4021	2.4021
C5	3.8970	2.5354	2.7652	1.8126		1.5226	3.7299	4.7047	4.2212	4.2212	2.7587	2.7587	2.9607	2.9607	2.1503	2.1503	1.0950	1.0950
C6	2.5395	1.5265	4.1567	2.7420	1.5226		5.0081	3.4920	2.8057	2.8057	2.1539	2.1539	4.3944	4.3944	1.0962	1.0962	2.1635	2.1635
H7	7.5382	6.2595	1.0908	2.3653	3.7299	5.0081		8.4161	7.7054	7.7054	6.3846	6.3846	1.7741	1.7741	5.1894	5.1894	3.9139	3.9139
H8	1.0929	2.1750	7.4693	6.2259	4.7047	3.4920	8.4161		1.7661	1.7661	2.4969	2.4969	7.5256	7.5256	3.7752	3.7752	4.8866	4.8866
H9	1.0941	2.1728	6.8768	5.4080	4.2212	2.8057	7.7054	1.7661		1.7646	2.5200	3.0729	6.9463	7.1695	3.1303	2.5889	4.7661	4.4263
H10	1.0941	2.1728	6.8768	5.4080	4.2212	2.8057	7.7054	1.7661	1.7646		3.0729	2.5200	7.1695	6.9463	2.5889	3.1303	4.4263	4.7661
H11	2.1552	1.0966	5.3816	4.4419	2.7587	2.1539	6.3846	2.4969	2.5200	3.0729		1.7524	5.2343	5.5252	3.0606	2.5086	3.1074	2.5600
H12	2.1552	1.0966	5.3816	4.4419	2.7587	2.1539	6.3846	2.4969	3.0729	2.5200	1.7524		5.5252	5.2343	2.5086	3.0606	2.5600	3.1074
H13	6.7740	5.3746	1.0921	2.4232	2.9607	4.3944	1.7741	7.5256	6.9463	7.1695	5.2343	5.5252		1.7862	4.9238	4.5946	3.2144	2.6777
H14	6.7740	5.3746	1.0921	2.4232	2.9607	4.3944	1.7741	7.5256	7.1695	6.9463	5.5252	5.2343	1.7862		4.5946	4.9238	2.6777	3.2144
H15	2.7705	2.1574	4.4521	2.9009	2.1503	1.0962	5.1894	3.7752	3.1303	2.5889	3.0606	2.5086	4.9238	4.5946		1.7546	2.5058	3.0635
H16	2.7705	2.1574	4.4521	2.9009	2.1503	1.0962	5.1894	3.7752	2.5889	3.1303	2.5086	3.0606	4.5946	4.9238	1.7546		3.0635	2.5058
H17	4.2057	2.7879	2.9042	2.4021	1.0950	2.1635	3.9139	4.8866	4.7661	4.4263	3.1074	2.5600	3.2144	2.6777	2.5058	3.0635		1.7703
H18	4.2057	2.7879	2.9042	2.4021	1.0950	2.1635	3.9139	4.8866	4.4263	4.7661	2.5600	3.1074	2.6777	3.2144	3.0635	2.5058	1.7703

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	109.605
C1	C2	H12	109.605	C2	C1	H8	111.407
C2	C1	H9	111.155	C2	C1	H10	111.155
C2	C6	C5	112.512	C2	C6	H15	109.599
C2	C6	H16	109.599	C3	S4	C5	99.767
S4	C3	H7	107.048	S4	C3	H13	111.250
S4	C3	H14	111.250	S4	C5	C6	110.292
S4	C5	H17	108.896	S4	C5	H18	108.896
C5	C6	H15	109.308	C5	C6	H16	109.308
C6	C2	H11	109.302	C6	C2	H12	109.302
C6	C5	H17	110.415	C6	C5	H18	110.415
H7	C3	H13	108.733	H7	C3	H14	108.733
H8	C1	H9	107.721	H8	C1	H10	107.721
H9	C1	H10	107.498	H11	C2	H12	106.066
H13	C3	H14	109.728	H15	C6	H16	106.323
H17	C5	H18	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.450
2	C	-0.238
3	C	-0.465
4	S	-0.114
5	C	-0.259
6	C	-0.234
7	H	0.174
8	H	0.141
9	H	0.143
10	H	0.143
11	H	0.127
12	H	0.127
13	H	0.163
14	H	0.163
15	H	0.143
16	H	0.143
17	H	0.146
18	H	0.146

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

	x	y	z	Total
	-1.180	1.231	0.000	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.147	3.117	0.000
y	3.117	-43.648	0.000
z	0.000	0.000	-47.220

Traceless
	x	y	z
x	-1.713	3.117	0.000
y	3.117	3.536	0.000
z	0.000	0.000	-1.823

Polar
3z²-r²	-3.645
x²-y²	-3.499
xy	3.117
xz	0.000
yz	0.000

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

	x	y	z
x	12.906	2.080	0.000
y	2.080	11.336	0.000
z	0.000	0.000	8.935

<r²> (average value of r²) Å²

<r²>	368.469
(<r²>)^1/2	19.196

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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