CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.563750
Energy at 298.15K	-45.576243
Nuclear repulsion energy	131.931237

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3050	16.97
2	A'	3068	2989	66.19
3	A'	3004	2927	27.93
4	A'	3002	2926	91.71
5	A'	2990	2914	28.93
6	A'	2979	2903	27.98
7	A'	2971	2896	37.01
8	A'	1535	1496	8.67
9	A'	1521	1482	1.16
10	A'	1514	1476	0.97
11	A'	1500	1462	2.31
12	A'	1494	1456	11.55
13	A'	1428	1392	3.45
14	A'	1390	1355	4.11
15	A'	1370	1335	4.66
16	A'	1340	1306	8.26
17	A'	1259	1227	23.89
18	A'	1122	1093	4.42
19	A'	1068	1040	1.42
20	A'	1023	997	1.73
21	A'	984	959	7.32
22	A'	896	873	1.23
23	A'	709	691	7.25
24	A'	668	651	1.79
25	A'	408	398	0.72
26	A'	301	294	1.15
27	A'	220	215	0.01
28	A'	112	110	1.18
29	A"	3112	3032	26.78
30	A"	3078	2999	125.10
31	A"	3065	2987	35.04
32	A"	3038	2960	5.79
33	A"	3008	2931	6.60
34	A"	1520	1481	8.57
35	A"	1487	1449	13.47
36	A"	1328	1294	0.37
37	A"	1305	1272	0.27
38	A"	1232	1200	0.13
39	A"	1072	1045	0.64
40	A"	974	949	5.39
41	A"	929	905	0.74
42	A"	801	781	0.12
43	A"	748	729	5.78
44	A"	229	223	0.03
45	A"	148	145	0.45
46	A"	113	110	0.00
47	A"	84	82	0.86
48	A"	48	47	0.76

Unscaled Zero Point Vibrational Energy (zpe) 35162.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34265.7 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/CEP-121G

A	B	C
0.34893	0.03004	0.02840

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.593	-2.948	0.000
C2	-1.524	-1.399	0.000
C3	1.550	3.130	0.000
S4	1.823	1.254	0.000
C5	0.000	0.678	0.000
C6	-0.063	-0.866	0.000
H7	2.543	3.588	0.000
H8	-2.634	-3.299	0.000
H9	-1.097	-3.365	0.888
H10	-1.097	-3.365	-0.888
H11	-2.056	-1.008	0.883
H12	-2.056	-1.008	-0.883
H13	1.006	3.437	0.899
H14	1.006	3.437	-0.899
H15	0.467	-1.253	-0.883
H16	0.467	-1.253	0.883
H17	-0.484	1.092	-0.894
H18	-0.484	1.092	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5511	6.8434	5.4158	3.9607	2.5843	7.7356	1.0985	1.0993	1.0993	2.1813	2.1813	6.9526	6.9526	2.8108	2.8108	4.2846	4.2846
C2	1.5511		5.4741	4.2711	2.5759	1.5556	6.4355	2.2010	2.1996	2.1996	1.1017	1.1017	5.5313	5.5313	2.1834	2.1834	2.8439	2.8439
C3	6.8434	5.4741		1.8966	2.9014	4.3096	1.0936	7.6714	7.0702	7.0702	5.5592	5.5592	1.0949	1.0949	4.6005	4.6005	3.0148	3.0148
S4	5.4158	4.2711	1.8966		1.9122	2.8374	2.4432	6.3718	5.5362	5.5362	4.5760	4.5760	2.4990	2.4990	2.9836	2.9836	2.4795	2.4795
C5	3.9607	2.5759	2.9014	1.9122		1.5450	3.8652	4.7704	4.2822	4.2822	2.8010	2.8010	3.0715	3.0715	2.1736	2.1736	1.0978	1.0978
C6	2.5843	1.5556	4.3096	2.8374	1.5450		5.1607	3.5402	2.8466	2.8466	2.1840	2.1840	4.5241	4.5241	1.1002	1.1002	2.1935	2.1935
H7	7.7356	6.4355	1.0936	2.4432	3.8652	5.1607		8.6166	7.8988	7.8988	6.5615	6.5615	1.7875	1.7875	5.3410	5.3410	4.0238	4.0238
H8	1.0985	2.2010	7.6714	6.3718	4.7704	3.5402	8.6166		1.7766	1.7766	2.5228	2.5228	7.7096	7.7096	3.8193	3.8193	4.9710	4.9710
H9	1.0993	2.1996	7.0702	5.5362	4.2822	2.8466	7.8988	1.7766		1.7752	2.5450	3.1001	7.1200	7.3407	3.1693	2.6284	4.8395	4.4996
H10	1.0993	2.1996	7.0702	5.5362	4.2822	2.8466	7.8988	1.7766	1.7752		3.1001	2.5450	7.3407	7.1200	2.6284	3.1693	4.4996	4.8395
H11	2.1813	1.1017	5.5592	4.5760	2.8010	2.1840	6.5615	2.5228	2.5450	3.1001		1.7650	5.3972	5.6836	3.0889	2.5345	3.1682	2.6233
H12	2.1813	1.1017	5.5592	4.5760	2.8010	2.1840	6.5615	2.5228	3.1001	2.5450	1.7650		5.6836	5.3972	2.5345	3.0889	2.6233	3.1682
H13	6.9526	5.5313	1.0949	2.4990	3.0715	4.5241	1.7875	7.7096	7.1200	7.3407	5.3972	5.6836		1.7981	5.0460	4.7207	3.3063	2.7778
H14	6.9526	5.5313	1.0949	2.4990	3.0715	4.5241	1.7875	7.7096	7.3407	7.1200	5.6836	5.3972	1.7981		4.7207	5.0460	2.7778	3.3063
H15	2.8108	2.1834	4.6005	2.9836	2.1736	1.1002	5.3410	3.8193	3.1693	2.6284	3.0889	2.5345	5.0460	4.7207		1.7665	2.5304	3.0922
H16	2.8108	2.1834	4.6005	2.9836	2.1736	1.1002	5.3410	3.8193	2.6284	3.1693	2.5345	3.0889	4.7207	5.0460	1.7665		3.0922	2.5304
H17	4.2846	2.8439	3.0148	2.4795	1.0978	2.1935	4.0238	4.9710	4.8395	4.4996	3.1682	2.6233	3.3063	2.7778	2.5304	3.0922		1.7880
H18	4.2846	2.8439	3.0148	2.4795	1.0978	2.1935	4.0238	4.9710	4.4996	4.8395	2.6233	3.1682	2.7778	3.3063	3.0922	2.5304	1.7880

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	112.575	C1	C2	H11	109.450
C1	C2	H12	109.450	C2	C1	H8	111.186
C2	C1	H9	111.032	C2	C1	H10	111.032
C2	C6	C5	112.360	C2	C6	H15	109.400
C2	C6	H16	109.400	C3	S4	C5	99.244
S4	C3	H7	106.470	S4	C3	H13	110.422
S4	C3	H14	110.422	S4	C5	C6	109.863
S4	C5	H17	107.841	S4	C5	H18	107.841
C5	C6	H15	109.364	C5	C6	H16	109.364
C6	C2	H11	109.361	C6	C2	H12	109.361
C6	C5	H17	111.067	C6	C5	H18	111.067
H7	C3	H13	109.524	H7	C3	H14	109.524
H8	C1	H9	107.871	H8	C1	H10	107.871
H9	C1	H10	107.695	H11	C2	H12	106.458
H13	C3	H14	110.397	H15	C6	H16	106.797
H17	C5	H18	109.051

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	C	-0.200
3	C	-0.671
4	S	0.253
5	C	-0.546
6	C	-0.202
7	H	0.184
8	H	0.148
9	H	0.143
10	H	0.143
11	H	0.125
12	H	0.125
13	H	0.180
14	H	0.180
15	H	0.139
16	H	0.139
17	H	0.166
18	H	0.166

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

	x	y	z	Total
	-1.767	0.742	0.000	1.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.011	0.925	0.000
y	0.925	-41.866	0.000
z	0.000	0.000	-47.947

Traceless
	x	y	z
x	-6.105	0.925	0.000
y	0.925	7.613	0.000
z	0.000	0.000	-1.508

Polar
3z²-r²	-3.016
x²-y²	-9.145
xy	0.925
xz	0.000
yz	0.000

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

	x	y	z
x	12.178	2.195	0.000
y	2.195	14.240	0.000
z	0.000	0.000	9.273

<r²> (average value of r²) Å²

<r²>	287.102
(<r²>)^1/2	16.944

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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