CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-595.641077
Energy at 298.15K	-595.631176
HF Energy	-595.978525
Nuclear repulsion energy	294.602942

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3029	7.06
2	A'	3103	2995	35.90
3	A'	3038	2932	23.43
4	A'	3032	2926	73.21
5	A'	3029	2923	27.75
6	A'	3021	2915	0.82
7	A'	3014	2908	8.24
8	A'	1513	1460	2.50
9	A'	1499	1447	0.70
10	A'	1487	1435	0.56
11	A'	1484	1432	1.13
12	A'	1480	1428	10.39
13	A'	1414	1364	0.87
14	A'	1392	1343	3.22
15	A'	1355	1308	8.01
16	A'	1334	1287	3.87
17	A'	1246	1203	26.72
18	A'	1122	1083	1.46
19	A'	1064	1026	0.76
20	A'	1026	991	0.90
21	A'	975	941	5.08
22	A'	899	868	0.46
23	A'	761	734	2.52
24	A'	713	688	1.88
25	A'	418	404	0.41
26	A'	311	300	0.55
27	A'	234	225	0.01
28	A'	115	111	0.88
29	A"	3117	3008	10.36
30	A"	3098	2990	62.35
31	A"	3081	2973	32.13
32	A"	3058	2951	1.85
33	A"	3040	2933	3.75
34	A"	1499	1447	5.15
35	A"	1468	1417	5.76
36	A"	1331	1284	0.22
37	A"	1304	1259	0.23
38	A"	1230	1187	0.11
39	A"	1071	1034	0.33
40	A"	970	936	3.05
41	A"	923	891	0.55
42	A"	793	766	0.00
43	A"	740	714	3.69
44	A"	247	238	0.02
45	A"	181	175	0.49
46	A"	129	125	0.02
47	A"	90	87	0.81
48	A"	56	54	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35323.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34087.0 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 B3LYP/6-31G(2df,p)

A	B	C
0.36821	0.03134	0.02968

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.894	-2.078	0.000
C2	-2.209	-0.709	0.000
C3	2.307	2.130	0.000
S4	1.820	0.378	0.000
C5	0.000	0.562	0.000
C6	-0.678	-0.810	0.000
H7	3.399	2.158	0.000
H8	-3.984	-1.978	0.000
H9	-2.612	-2.661	0.884
H10	-2.612	-2.661	-0.884
H11	-2.534	-0.135	0.878
H12	-2.534	-0.135	-0.878
H13	1.941	2.642	0.894
H14	1.941	2.642	-0.894
H15	-0.348	-1.378	-0.879
H16	-0.348	-1.378	0.879
H17	-0.296	1.135	-0.886
H18	-0.296	1.135	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5311	6.6901	5.3150	3.9169	2.5534	7.5854	1.0944	1.0956	1.0956	2.1620	2.1620	6.8158	6.8158	2.7830	2.7830	4.2259	4.2259
C2	1.5311		5.3339	4.1724	2.5479	1.5341	6.2975	2.1822	2.1809	2.1809	1.0980	1.0980	5.4081	5.4081	2.1640	2.1640	2.8005	2.8005
C3	6.6901	5.3339		1.8190	2.7898	4.1894	1.0919	7.5134	6.9240	6.9240	5.4169	5.4169	1.0932	1.0932	4.4862	4.4862	2.9241	2.9241
S4	5.3150	4.1724	1.8190		1.8293	2.7655	2.3794	6.2634	5.4463	5.4463	4.4714	4.4714	2.4375	2.4375	2.9244	2.9244	2.4156	2.4156
C5	3.9169	2.5479	2.7898	1.8293		1.5297	3.7548	4.7244	4.2419	4.2419	2.7711	2.7711	2.9824	2.9824	2.1576	2.1576	1.0958	1.0958
C6	2.5534	1.5341	4.1894	2.7655	1.5297		5.0421	3.5063	2.8201	2.8201	2.1616	2.1616	4.4240	4.4240	1.0973	1.0973	2.1708	2.1708
H7	7.5854	6.2975	1.0919	2.3794	3.7548	5.0421		8.4619	7.7549	7.7549	6.4211	6.4211	1.7771	1.7771	5.2257	5.2257	3.9345	3.9345
H8	1.0944	2.1822	7.5134	6.2634	4.7244	3.5063	8.4619		1.7686	1.7686	2.5034	2.5034	7.5662	7.5662	3.7885	3.7885	4.9067	4.9067
H9	1.0956	2.1809	6.9240	5.4463	4.2419	2.8201	7.7549	1.7686		1.7673	2.5276	3.0806	6.9901	7.2126	3.1436	2.6032	4.7865	4.4474
H10	1.0956	2.1809	6.9240	5.4463	4.2419	2.8201	7.7549	1.7686	1.7673		3.0806	2.5276	7.2126	6.9901	2.6032	3.1436	4.4474	4.7865
H11	2.1620	1.0980	5.4169	4.4714	2.7711	2.1616	6.4211	2.5034	2.5276	3.0806		1.7551	5.2672	5.5571	3.0678	2.5154	3.1199	2.5738
H12	2.1620	1.0980	5.4169	4.4714	2.7711	2.1616	6.4211	2.5034	3.0806	2.5276	1.7551		5.5571	5.2672	2.5154	3.0678	2.5738	3.1199
H13	6.8158	5.4081	1.0932	2.4375	2.9824	4.4240	1.7771	7.5662	6.9901	7.2126	5.2672	5.5571		1.7879	4.9538	4.6259	3.2315	2.6973
H14	6.8158	5.4081	1.0932	2.4375	2.9824	4.4240	1.7771	7.5662	7.2126	6.9901	5.5571	5.2672	1.7879		4.6259	4.9538	2.6973	3.2315
H15	2.7830	2.1640	4.4862	2.9244	2.1576	1.0973	5.2257	3.7885	3.1436	2.6032	3.0678	2.5154	4.9538	4.6259		1.7573	2.5136	3.0710
H16	2.7830	2.1640	4.4862	2.9244	2.1576	1.0973	5.2257	3.7885	2.6032	3.1436	2.5154	3.0678	4.6259	4.9538	1.7573		3.0710	2.5136
H17	4.2259	2.8005	2.9241	2.4156	1.0958	2.1708	3.9345	4.9067	4.7865	4.4474	3.1199	2.5738	3.2315	2.6973	2.5136	3.0710		1.7716
H18	4.2259	2.8005	2.9241	2.4156	1.0958	2.1708	3.9345	4.9067	4.4474	4.7865	2.5738	3.1199	2.6973	3.2315	3.0710	2.5136	1.7716

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	112.782	C1	C2	H11	109.503
C1	C2	H12	109.503	C2	C1	H8	111.295
C2	C1	H9	111.153	C2	C1	H10	111.153
C2	C6	C5	112.443	C2	C6	H15	109.527
C2	C6	H16	109.527	C3	S4	C5	99.830
S4	C3	H7	107.026	S4	C3	H13	111.257
S4	C3	H14	111.257	S4	C5	C6	110.525
S4	C5	H17	108.864	S4	C5	H18	108.864
C5	C6	H15	109.334	C5	C6	H16	109.334
C6	C2	H11	109.311	C6	C2	H12	109.311
C6	C5	H17	110.313	C6	C5	H18	110.313
H7	C3	H13	108.772	H7	C3	H14	108.772
H8	C1	H9	107.743	H8	C1	H10	107.743
H9	C1	H10	107.579	H11	C2	H12	106.217
H13	C3	H14	109.663	H15	C6	H16	106.498
H17	C5	H18	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	C	-0.172
3	C	-0.375
4	S	-0.142
5	C	-0.183
6	C	-0.164
7	H	0.147
8	H	0.113
9	H	0.116
10	H	0.116
11	H	0.097
12	H	0.097
13	H	0.137
14	H	0.137
15	H	0.112
16	H	0.112
17	H	0.116
18	H	0.116

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

	x	y	z	Total
	-1.162	1.213	0.000	1.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	373.249
(<r²>)^1/2	19.320

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

using model chemistry: G4

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: G4

States and conformations

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