CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-592.443307
Energy at 298.15K	-592.455810
Nuclear repulsion energy	289.514403

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3083	4.26
2	A'	3055	3027	29.62
3	A'	3003	2976	10.87
4	A'	3000	2972	44.05
5	A'	2986	2958	15.47
6	A'	2979	2952	20.19
7	A'	2972	2945	7.91
8	A'	1525	1511	8.02
9	A'	1510	1496	3.66
10	A'	1499	1486	0.01
11	A'	1495	1482	10.74
12	A'	1483	1469	8.16
13	A'	1416	1403	4.63
14	A'	1354	1341	1.72
15	A'	1347	1335	3.45
16	A'	1317	1305	10.83
17	A'	1238	1227	16.85
18	A'	1109	1099	7.54
19	A'	1038	1029	2.61
20	A'	1002	992	5.16
21	A'	969	960	7.23
22	A'	890	882	1.61
23	A'	697	691	6.25
24	A'	645	639	2.34
25	A'	411	407	0.72
26	A'	303	300	1.03
27	A'	217	215	0.02
28	A'	108	107	1.27
29	A"	3096	3068	10.48
30	A"	3066	3038	50.40
31	A"	3054	3026	22.12
32	A"	3029	3001	2.61
33	A"	3003	2975	1.89
34	A"	1522	1508	9.74
35	A"	1490	1476	13.87
36	A"	1330	1318	0.11
37	A"	1308	1296	0.23
38	A"	1223	1212	0.48
39	A"	1072	1062	0.03
40	A"	958	949	8.75
41	A"	920	912	0.84
42	A"	791	784	0.01
43	A"	742	735	8.70
44	A"	253	251	0.02
45	A"	161	159	0.56
46	A"	130	128	0.00
47	A"	95	94	0.95
48	A"	55	54	0.69

Unscaled Zero Point Vibrational Energy (zpe) 34986.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34668.0 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 PBEPBE/3-21G

A	B	C
0.34234	0.03059	0.02886

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-3.041	-1.914	0.000
C2	-2.282	-0.567	0.000
C3	2.463	2.048	0.000
S4	1.881	0.240	0.000
C5	0.000	0.569	0.000
C6	-0.747	-0.775	0.000
H7	3.563	2.016	0.000
H8	-4.133	-1.754	0.000
H9	-2.777	-2.506	0.895
H10	-2.777	-2.506	-0.895
H11	-2.568	0.023	0.892
H12	-2.568	0.023	-0.892
H13	2.101	2.556	0.907
H14	2.101	2.556	-0.907
H15	-0.454	-1.358	-0.893
H16	-0.454	-1.358	0.893
H17	-0.241	1.156	-0.903
H18	-0.241	1.156	0.903

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5460	6.7816	5.3719	3.9255	2.5612	7.6845	1.1042	1.1051	1.1051	2.1844	2.1844	6.8729	6.8729	2.7926	2.7926	4.2512	4.2512
C2	1.5460		5.4177	4.2396	2.5486	1.5489	6.3897	2.1994	2.1923	2.1923	1.1073	1.1073	5.4571	5.4571	2.1828	2.1828	2.8187	2.8187
C3	6.7816	5.4177		1.9000	2.8732	4.2747	1.0999	7.6136	7.0000	7.0000	5.4960	5.4960	1.1007	1.1007	4.5730	4.5730	2.9877	2.9877
S4	5.3719	4.2396	1.9000		1.9091	2.8164	2.4467	6.3357	5.4802	5.4802	4.5421	4.5421	2.4972	2.4972	2.9669	2.9669	2.4813	2.4813
C5	3.9255	2.5486	2.8732	1.9091		1.5372	3.8455	4.7411	4.2387	4.2387	2.7725	2.7725	3.0306	3.0306	2.1721	2.1721	1.1036	1.1036
C6	2.5612	1.5489	4.2747	2.8164	1.5372		5.1344	3.5252	2.8141	2.8141	2.1793	2.1793	4.4750	4.4750	1.1065	1.1065	2.1903	2.1903
H7	7.6845	6.3897	1.0999	2.4467	3.8455	5.1344		8.5698	7.8386	7.8386	6.5076	6.5076	1.8028	1.8028	5.3218	5.3218	4.0033	4.0033
H8	1.1042	2.1994	7.6136	6.3357	4.7411	3.5252	8.5698		1.7907	1.7907	2.5307	2.5307	7.6328	7.6328	3.8068	3.8068	4.9423	4.9423
H9	1.1051	2.1923	7.0000	5.4802	4.2387	2.8141	7.8386	1.7907		1.7895	2.5381	3.1039	7.0297	7.2569	3.1482	2.5910	4.8030	4.4539
H10	1.1051	2.1923	7.0000	5.4802	4.2387	2.8141	7.8386	1.7907	1.7895		3.1039	2.5381	7.2569	7.0297	2.5910	3.1482	4.4539	4.8030
H11	2.1844	1.1073	5.4960	4.5421	2.7725	2.1793	6.5076	2.5307	2.5381	3.1039		1.7839	5.3113	5.6076	3.0928	2.5254	3.1489	2.5873
H12	2.1844	1.1073	5.4960	4.5421	2.7725	2.1793	6.5076	2.5307	3.1039	2.5381	1.7839		5.6076	5.3113	2.5254	3.0928	2.5873	3.1489
H13	6.8729	5.4571	1.1007	2.4972	3.0306	4.4750	1.8028	7.6328	7.0297	7.2569	5.3113	5.6076		1.8137	5.0090	4.6743	3.2744	2.7289
H14	6.8729	5.4571	1.1007	2.4972	3.0306	4.4750	1.8028	7.6328	7.2569	7.0297	5.6076	5.3113	1.8137		4.6743	5.0090	2.7289	3.2744
H15	2.7926	2.1828	4.5730	2.9669	2.1721	1.1065	5.3218	3.8068	3.1482	2.5910	3.0928	2.5254	5.0090	4.6743		1.7870	2.5230	3.0971
H16	2.7926	2.1828	4.5730	2.9669	2.1721	1.1065	5.3218	3.8068	2.5910	3.1482	2.5254	3.0928	4.6743	5.0090	1.7870		3.0971	2.5230
H17	4.2512	2.8187	2.9877	2.4813	1.1036	2.1903	4.0033	4.9423	4.8030	4.4539	3.1489	2.5873	3.2744	2.7289	2.5230	3.0971		1.8057
H18	4.2512	2.8187	2.9877	2.4813	1.1036	2.1903	4.0033	4.9423	4.4539	4.8030	2.5873	3.1489	2.7289	3.2744	3.0971	2.5230	1.8057

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	111.698	C1	C2	H11	109.725
C1	C2	H12	109.725	C2	C1	H8	111.079
C2	C1	H9	110.466	C2	C1	H10	110.466
C2	C6	C5	111.350	C2	C6	H15	109.445
C2	C6	H16	109.445	C3	S4	C5	97.932
S4	C3	H7	106.208	S4	C3	H13	109.768
S4	C3	H14	109.768	S4	C5	C6	109.143
S4	C5	H17	107.889	S4	C5	H18	107.889
C5	C6	H15	109.414	C5	C6	H16	109.414
C6	C2	H11	109.132	C6	C2	H12	109.132
C6	C5	H17	111.013	C6	C5	H18	111.013
H7	C3	H13	110.017	H7	C3	H14	110.017
H8	C1	H9	108.300	H8	C1	H10	108.300
H9	C1	H10	108.136	H11	C2	H12	107.324
H13	C3	H14	110.953	H15	C6	H16	107.698
H17	C5	H18	109.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	C	-0.407
3	C	-0.839
4	S	0.233
5	C	-0.629
6	C	-0.398
7	H	0.245
8	H	0.203
9	H	0.204
10	H	0.204
11	H	0.203
12	H	0.203
13	H	0.234
14	H	0.234
15	H	0.219
16	H	0.219
17	H	0.231
18	H	0.231

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

	x	y	z	Total
	-1.311	1.394	0.000	1.913
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.708	3.852	0.000
y	3.852	-44.483	0.000
z	0.000	0.000	-48.178

Traceless
	x	y	z
x	-1.378	3.852	0.000
y	3.852	3.460	0.000
z	0.000	0.000	-2.082

Polar
3z²-r²	-4.164
x²-y²	-3.225
xy	3.852
xz	0.000
yz	0.000

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

	x	y	z
x	12.791	2.060	0.000
y	2.060	10.506	0.000
z	0.000	0.000	7.847

<r²> (average value of r²) Å²

<r²>	382.742
(<r²>)^1/2	19.564

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

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