CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-593.917988
Energy at 298.15K	-593.930569
Nuclear repulsion energy	298.767483

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3040	2.20
2	A'	3049	3016	19.40
3	A'	2962	2929	29.15
4	A'	2957	2925	20.90
5	A'	2950	2918	51.21
6	A'	2939	2907	2.13
7	A'	2932	2900	16.88
8	A'	1435	1419	11.27
9	A'	1420	1405	1.96
10	A'	1410	1395	0.26
11	A'	1404	1388	0.97
12	A'	1399	1383	14.36
13	A'	1344	1329	8.69
14	A'	1337	1322	1.78
15	A'	1282	1268	0.25
16	A'	1266	1252	5.80
17	A'	1179	1166	6.92
18	A'	1108	1096	3.31
19	A'	1082	1070	0.79
20	A'	1047	1036	0.15
21	A'	939	928	7.51
22	A'	887	877	1.95
23	A'	788	780	0.57
24	A'	737	729	2.36
25	A'	411	407	0.24
26	A'	312	308	0.36
27	A'	228	225	0.02
28	A'	110	108	0.91
29	A"	3037	3004	4.86
30	A"	3034	3001	27.57
31	A"	2998	2965	35.41
32	A"	2979	2946	0.38
33	A"	2964	2932	2.33
34	A"	1419	1404	10.97
35	A"	1386	1371	11.12
36	A"	1270	1256	0.47
37	A"	1242	1229	0.19
38	A"	1173	1160	0.31
39	A"	1022	1011	0.43
40	A"	932	922	4.63
41	A"	885	876	0.76
42	A"	766	757	0.00
43	A"	719	711	6.25
44	A"	245	242	0.01
45	A"	181	179	0.51
46	A"	134	132	0.04
47	A"	89	88	0.72
48	A"	61	60	0.66

Unscaled Zero Point Vibrational Energy (zpe) 34260.0 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 33886.6 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 LSDA/cc-pVTZ

A	B	C
0.37074	0.03262	0.03086

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.820	-2.059	0.000
C2	-2.165	-0.704	0.000
C3	2.237	2.104	0.000
S4	1.787	0.373	0.000
C5	0.000	0.557	0.000
C6	-0.660	-0.793	0.000
H7	3.333	2.161	0.000
H8	-3.917	-1.988	0.000
H9	-2.523	-2.641	0.886
H10	-2.523	-2.641	-0.886
H11	-2.493	-0.124	0.880
H12	-2.493	-0.124	-0.880
H13	1.858	2.613	0.898
H14	1.858	2.613	-0.898
H15	-0.322	-1.367	-0.882
H16	-0.322	-1.367	0.882
H17	-0.302	1.134	-0.891
H18	-0.302	1.134	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5054	6.5504	5.2098	3.8466	2.5044	7.4616	1.0988	1.1009	1.1009	2.1507	2.1507	6.6725	6.6725	2.7381	2.7381	4.1636	4.1636
C2	1.5054		5.2210	4.0957	2.5049	1.5076	6.1994	2.1728	2.1599	2.1599	1.1042	1.1042	5.2906	5.2906	2.1471	2.1471	2.7647	2.7647
C3	6.5504	5.2210		1.7885	2.7200	4.0966	1.0973	7.3905	6.7793	6.7793	5.3023	5.3023	1.0998	1.0998	4.4014	4.4014	2.8601	2.8601
S4	5.2098	4.0957	1.7885		1.7965	2.7102	2.3641	6.1734	5.3335	5.3335	4.3979	4.3979	2.4142	2.4142	2.8728	2.8728	2.3953	2.3953
C5	3.8466	2.5049	2.7200	1.7965		1.5022	3.6991	4.6712	4.1685	4.1685	2.7302	2.7302	2.9133	2.9133	2.1403	2.1403	1.1041	1.1041
C6	2.5044	1.5076	4.0966	2.7102	1.5022		4.9668	3.4698	2.7701	2.7701	2.1410	2.1410	4.3295	4.3295	1.1047	1.1047	2.1534	2.1534
H7	7.4616	6.1994	1.0973	2.3641	3.6991	4.9668		8.3536	7.6251	7.6251	6.3199	6.3199	1.7847	1.7847	5.1562	5.1562	3.8808	3.8808
H8	1.0988	2.1728	7.3905	6.1734	4.6712	3.4698	8.3536		1.7757	1.7757	2.5056	2.5056	7.4385	7.4385	3.7530	3.7530	4.8596	4.8596
H9	1.1009	2.1599	6.7793	5.3335	4.1685	2.7701	7.6251	1.7757		1.7720	2.5168	3.0749	6.8409	7.0698	3.0972	2.5431	4.7272	4.3804
H10	1.1009	2.1599	6.7793	5.3335	4.1685	2.7701	7.6251	1.7757	1.7720		3.0749	2.5168	7.0698	6.8409	2.5431	3.0972	4.3804	4.7272
H11	2.1507	1.1042	5.3023	4.3979	2.7302	2.1410	6.3199	2.5056	2.5168	3.0749		1.7610	5.1405	5.4396	3.0595	2.5010	3.0862	2.5270
H12	2.1507	1.1042	5.3023	4.3979	2.7302	2.1410	6.3199	2.5056	3.0749	2.5168	1.7610		5.4396	5.1405	2.5010	3.0595	2.5270	3.0862
H13	6.6725	5.2906	1.0998	2.4142	2.9133	4.3295	1.7847	7.4385	6.8409	7.0698	5.1405	5.4396		1.7968	4.8743	4.5376	3.1708	2.6175
H14	6.6725	5.2906	1.0998	2.4142	2.9133	4.3295	1.7847	7.4385	7.0698	6.8409	5.4396	5.1405	1.7968		4.5376	4.8743	2.6175	3.1708
H15	2.7381	2.1471	4.4014	2.8728	2.1403	1.1047	5.1562	3.7530	3.0972	2.5431	3.0595	2.5010	4.8743	4.5376		1.7635	2.5012	3.0658
H16	2.7381	2.1471	4.4014	2.8728	2.1403	1.1047	5.1562	3.7530	2.5431	3.0972	2.5010	3.0595	4.5376	4.8743	1.7635		3.0658	2.5012
H17	4.1636	2.7647	2.8601	2.3953	1.1041	2.1534	3.8808	4.8596	4.7272	4.3804	3.0862	2.5270	3.1708	2.6175	2.5012	3.0658		1.7823
H18	4.1636	2.7647	2.8601	2.3953	1.1041	2.1534	3.8808	4.8596	4.3804	4.7272	2.5270	3.0862	2.6175	3.1708	3.0658	2.5012	1.7823

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	112.448	C1	C2	H11	110.056
C1	C2	H12	110.056	C2	C1	H8	112.152
C2	C1	H9	110.988	C2	C1	H10	110.988
C2	C6	C5	112.661	C2	C6	H15	109.594
C2	C6	H16	109.594	C3	S4	C5	98.705
S4	C3	H7	107.591	S4	C3	H13	111.166
S4	C3	H14	111.166	S4	C5	C6	110.170
S4	C5	H17	108.993	S4	C5	H18	108.993
C5	C6	H15	109.425	C5	C6	H16	109.425
C6	C2	H11	109.145	C6	C2	H12	109.145
C6	C5	H17	110.493	C6	C5	H18	110.493
H7	C3	H13	108.644	H7	C3	H14	108.644
H8	C1	H9	107.655	H8	C1	H10	107.655
H9	C1	H10	107.184	H11	C2	H12	105.765
H13	C3	H14	109.545	H15	C6	H16	105.917
H17	C5	H18	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.354
2	C	-0.219
3	C	-0.363
4	S	-0.046
5	C	-0.228
6	C	-0.224
7	H	0.132
8	H	0.120
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113
13	H	0.124
14	H	0.124
15	H	0.122
16	H	0.122
17	H	0.120
18	H	0.120

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

	x	y	z	Total
	-1.080	1.140	0.000	1.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.074	3.103	0.000
y	3.103	-45.360	0.000
z	0.000	0.000	-48.369

Traceless
	x	y	z
x	-1.210	3.103	0.000
y	3.103	2.862	0.000
z	0.000	0.000	-1.652

Polar
3z²-r²	-3.304
x²-y²	-2.715
xy	3.103
xz	0.000
yz	0.000

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

	x	y	z
x	14.677	2.362	0.000
y	2.362	13.269	0.000
z	0.000	0.000	9.899

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

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