CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-595.898720
Energy at 298.15K	-595.911228
Nuclear repulsion energy	290.143294

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3062	15.55
2	A'	3124	3004	58.87
3	A'	3064	2945	20.74
4	A'	3062	2943	73.38
5	A'	3042	2925	32.80
6	A'	3033	2916	27.36
7	A'	3027	2910	29.90
8	A'	1534	1475	14.57
9	A'	1523	1464	2.06
10	A'	1517	1458	0.84
11	A'	1507	1448	5.39
12	A'	1501	1443	10.51
13	A'	1439	1383	8.18
14	A'	1397	1343	3.45
15	A'	1386	1333	1.48
16	A'	1350	1298	11.67
17	A'	1281	1232	10.29
18	A'	1134	1090	7.77
19	A'	1087	1045	1.54
20	A'	1041	1001	2.79
21	A'	1002	963	10.38
22	A'	909	874	2.58
23	A'	714	687	6.28
24	A'	667	641	1.32
25	A'	416	400	0.62
26	A'	306	294	1.00
27	A'	225	217	0.00
28	A'	113	108	1.24
29	A"	3170	3048	27.73
30	A"	3136	3014	111.84
31	A"	3123	3002	41.08
32	A"	3095	2976	9.60
33	A"	3067	2948	4.70
34	A"	1522	1463	11.81
35	A"	1495	1437	14.88
36	A"	1327	1276	0.13
37	A"	1310	1259	0.37
38	A"	1241	1193	0.35
39	A"	1089	1047	0.18
40	A"	994	956	7.83
41	A"	937	901	1.24
42	A"	810	779	0.03
43	A"	757	727	10.53
44	A"	235	226	0.02
45	A"	156	150	0.51
46	A"	118	114	0.04
47	A"	84	81	0.87
48	A"	51	49	0.80

Unscaled Zero Point Vibrational Energy (zpe) 35651.4 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34271.7 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/SDD

A	B	C
0.35146	0.03045	0.02878

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-3.020	-1.964	0.000
C2	-2.273	-0.613	0.000
C3	2.441	2.078	0.000
S4	1.874	0.283	0.000
C5	0.000	0.563	0.000
C6	-0.736	-0.786	0.000
H7	3.534	2.063	0.000
H8	-4.108	-1.818	0.000
H9	-2.760	-2.557	0.887
H10	-2.760	-2.557	-0.887
H11	-2.574	-0.028	0.883
H12	-2.574	-0.028	-0.883
H13	2.082	2.590	0.898
H14	2.082	2.590	-0.898
H15	-0.435	-1.368	-0.883
H16	-0.435	-1.368	0.883
H17	-0.254	1.148	-0.892
H18	-0.254	1.148	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5433	6.7933	5.3843	3.9375	2.5694	7.6918	1.0979	1.0986	1.0986	2.1739	2.1739	6.8967	6.8967	2.7957	2.7957	4.2578	4.2578
C2	1.5433		5.4277	4.2425	2.5594	1.5468	6.3940	2.1948	2.1918	2.1918	1.1009	1.1009	5.4798	5.4798	2.1749	2.1749	2.8240	2.8240
C3	6.7933	5.4277		1.8825	2.8724	4.2771	1.0933	7.6195	7.0224	7.0224	5.5098	5.5098	1.0941	1.0941	4.5743	4.5743	2.9870	2.9870
S4	5.3843	4.2425	1.8825		1.8947	2.8201	2.4344	6.3395	5.5064	5.5064	4.5449	4.5449	2.4844	2.4844	2.9725	2.9725	2.4642	2.4642
C5	3.9375	2.5594	2.8724	1.8947		1.5371	3.8391	4.7479	4.2592	4.2592	2.7844	2.7844	3.0407	3.0407	2.1681	2.1681	1.0968	1.0968
C6	2.5694	1.5468	4.2771	2.8201	1.5371		5.1333	3.5260	2.8318	2.8318	2.1753	2.1753	4.4880	4.4880	1.0999	1.0999	2.1840	2.1840
H7	7.6918	6.3940	1.0933	2.4344	3.8391	5.1333		8.5707	7.8578	7.8578	6.5158	6.5158	1.7867	1.7867	5.3204	5.3204	3.9977	3.9977
H8	1.0979	2.1948	7.6195	6.3395	4.7479	3.5260	8.5707		1.7752	1.7752	2.5171	2.5171	7.6512	7.6512	3.8043	3.8043	4.9441	4.9441
H9	1.0986	2.1918	7.0224	5.5064	4.2592	2.8318	7.8578	1.7752		1.7744	2.5364	3.0928	7.0663	7.2882	3.1548	2.6112	4.8141	4.4731
H10	1.0986	2.1918	7.0224	5.5064	4.2592	2.8318	7.8578	1.7752	1.7744		3.0928	2.5364	7.2882	7.0663	2.6112	3.1548	4.4731	4.8141
H11	2.1739	1.1009	5.5098	4.5449	2.7844	2.1753	6.5158	2.5171	2.5364	3.0928		1.7653	5.3409	5.6298	3.0808	2.5244	3.1489	2.6008
H12	2.1739	1.1009	5.5098	4.5449	2.7844	2.1753	6.5158	2.5171	3.0928	2.5364	1.7653		5.6298	5.3409	2.5244	3.0808	2.6008	3.1489
H13	6.8967	5.4798	1.0941	2.4844	3.0407	4.4880	1.7867	7.6512	7.0663	7.2882	5.3409	5.6298		1.7951	5.0172	4.6905	3.2769	2.7448
H14	6.8967	5.4798	1.0941	2.4844	3.0407	4.4880	1.7867	7.6512	7.2882	7.0663	5.6298	5.3409	1.7951		4.6905	5.0172	2.7448	3.2769
H15	2.7957	2.1749	4.5743	2.9725	2.1681	1.0999	5.3204	3.8043	3.1548	2.6112	3.0808	2.5244	5.0172	4.6905		1.7666	2.5229	3.0852
H16	2.7957	2.1749	4.5743	2.9725	2.1681	1.0999	5.3204	3.8043	2.6112	3.1548	2.5244	3.0808	4.6905	5.0172	1.7666		3.0852	2.5229
H17	4.2578	2.8240	2.9870	2.4642	1.0968	2.1840	3.9977	4.9441	4.8141	4.4731	3.1489	2.6008	3.2769	2.7448	2.5229	3.0852		1.7850
H18	4.2578	2.8240	2.9870	2.4642	1.0968	2.1840	3.9977	4.9441	4.4731	4.8141	2.6008	3.1489	2.7448	3.2769	3.0852	2.5229	1.7850

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	112.500	C1	C2	H11	109.462
C1	C2	H12	109.462	C2	C1	H8	111.282
C2	C1	H9	111.003	C2	C1	H10	111.003
C2	C6	C5	112.177	C2	C6	H15	109.349
C2	C6	H16	109.349	C3	S4	C5	99.009
S4	C3	H7	106.765	S4	C3	H13	110.340
S4	C3	H14	110.340	S4	C5	C6	110.084
S4	C5	H17	107.933	S4	C5	H18	107.933
C5	C6	H15	109.489	C5	C6	H16	109.489
C6	C2	H11	109.326	C6	C2	H12	109.326
C6	C5	H17	110.929	C6	C5	H18	110.929
H7	C3	H13	109.540	H7	C3	H14	109.540
H8	C1	H9	107.840	H8	C1	H10	107.840
H9	C1	H10	107.716	H11	C2	H12	106.589
H13	C3	H14	110.248	H15	C6	H16	106.842
H17	C5	H18	108.931

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.641
2	C	-0.294
3	C	-0.796
4	S	0.149
5	C	-0.621
6	C	-0.270
7	H	0.237
8	H	0.200
9	H	0.195
10	H	0.195
11	H	0.173
12	H	0.173
13	H	0.237
14	H	0.237
15	H	0.188
16	H	0.188
17	H	0.225
18	H	0.225

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

	x	y	z	Total
	-1.266	1.388	0.000	1.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.647	3.455	0.000
y	3.455	-44.195	0.000
z	0.000	0.000	-47.533

Traceless
	x	y	z
x	-1.783	3.455	0.000
y	3.455	3.395	0.000
z	0.000	0.000	-1.612

Polar
3z²-r²	-3.223
x²-y²	-3.452
xy	3.455
xz	0.000
yz	0.000

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

	x	y	z
x	12.859	2.154	0.000
y	2.154	10.644	0.000
z	0.000	0.000	7.721

<r²> (average value of r²) Å²

<r²>	383.431
(<r²>)^1/2	19.581

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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