CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-595.826651
Energy at 298.15K	-595.839153
HF Energy	-595.826651
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3037	12.25
2	A'	3063	3003	46.91
3	A'	2991	2932	20.48
4	A'	2989	2930	108.98
5	A'	2985	2926	26.15
6	A'	2977	2918	13.41
7	A'	2970	2912	9.35
8	A'	1513	1484	2.52
9	A'	1501	1471	0.83
10	A'	1490	1461	0.48
11	A'	1488	1459	1.99
12	A'	1483	1454	12.54
13	A'	1411	1384	1.14
14	A'	1385	1358	3.60
15	A'	1363	1336	8.86
16	A'	1327	1301	5.36
17	A'	1244	1219	26.88
18	A'	1112	1091	2.23
19	A'	1050	1029	1.12
20	A'	1017	997	1.91
21	A'	975	956	5.98
22	A'	892	875	0.78
23	A'	739	725	2.99
24	A'	694	681	2.06
25	A'	418	410	0.57
26	A'	308	302	0.69
27	A'	234	230	0.00
28	A'	113	111	0.96
29	A"	3069	3009	16.22
30	A"	3059	2999	84.50
31	A"	3040	2980	47.01
32	A"	3017	2958	0.00
33	A"	3000	2941	6.21
34	A"	1502	1472	5.89
35	A"	1472	1443	7.66
36	A"	1326	1300	0.23
37	A"	1299	1274	0.33
38	A"	1221	1197	0.20
39	A"	1074	1053	0.70
40	A"	975	956	4.91
41	A"	922	903	0.82
42	A"	791	775	0.02
43	A"	736	721	4.41
44	A"	245	241	0.02
45	A"	174	171	0.58
46	A"	120	118	0.01
47	A"	85	83	0.68
48	A"	40	40	0.80

Unscaled Zero Point Vibrational Energy (zpe) 34996.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34310.3 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 B97D3/6-31G*

A	B	C
0.36173	0.03126	0.02957

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.897	-2.082	0.000
C2	-2.211	-0.710	0.000
C3	2.297	2.143	0.000
S4	1.830	0.375	0.000
C5	0.000	0.560	0.000
C6	-0.678	-0.814	0.000
H7	3.394	2.190	0.000
H8	-3.992	-1.983	0.000
H9	-2.611	-2.666	0.888
H10	-2.611	-2.666	-0.888
H11	-2.537	-0.133	0.883
H12	-2.537	-0.133	-0.883
H13	1.921	2.654	0.898
H14	1.921	2.654	-0.898
H15	-0.347	-1.385	-0.884
H16	-0.347	-1.385	0.884
H17	-0.300	1.135	-0.890
H18	-0.300	1.135	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5342	6.6954	5.3270	3.9205	2.5557	7.6039	1.0999	1.1008	1.1008	2.1697	2.1697	6.8147	6.8147	2.7869	2.7869	4.2291	4.2291
C2	1.5342		5.3351	4.1840	2.5497	1.5373	6.3105	2.1894	2.1857	2.1857	1.1032	1.1032	5.4027	5.4027	2.1705	2.1705	2.8014	2.8014
C3	6.6954	5.3351		1.8287	2.7900	4.1947	1.0974	7.5221	6.9288	6.9288	5.4153	5.4153	1.0993	1.0993	4.4965	4.4965	2.9248	2.9248
S4	5.3270	4.1840	1.8287		1.8390	2.7751	2.3958	6.2813	5.4551	5.4551	4.4836	4.4836	2.4506	2.4506	2.9354	2.9354	2.4302	2.4302
C5	3.9205	2.5497	2.7900	1.8390		1.5322	3.7649	4.7332	4.2442	4.2442	2.7737	2.7737	2.9797	2.9797	2.1638	2.1638	1.1016	1.1016
C6	2.5557	1.5373	4.1947	2.7751	1.5322		5.0598	3.5146	2.8206	2.8206	2.1678	2.1678	4.4253	4.4253	1.1022	1.1022	2.1761	2.1761
H7	7.6039	6.3105	1.0974	2.3958	3.7649	5.0598		8.4832	7.7735	7.7735	6.4299	6.4299	1.7862	1.7862	5.2491	5.2491	3.9432	3.9432
H8	1.0999	2.1894	7.5221	6.2813	4.7332	3.5146	8.4832		1.7786	1.7786	2.5140	2.5140	7.5675	7.5675	3.7979	3.7979	4.9140	4.9140
H9	1.1008	2.1857	6.9288	5.4551	4.2442	2.8206	7.7735	1.7786		1.7764	2.5344	3.0916	6.9883	7.2129	3.1473	2.6013	4.7909	4.4486
H10	1.1008	2.1857	6.9288	5.4551	4.2442	2.8206	7.7735	1.7786	1.7764		3.0916	2.5344	7.2129	6.9883	2.6013	3.1473	4.4486	4.7909
H11	2.1697	1.1032	5.4153	4.4836	2.7737	2.1678	6.4299	2.5140	2.5344	3.0916		1.7650	5.2567	5.5500	3.0788	2.5219	3.1230	2.5711
H12	2.1697	1.1032	5.4153	4.4836	2.7737	2.1678	6.4299	2.5140	3.0916	2.5344	1.7650		5.5500	5.2567	2.5219	3.0788	2.5711	3.1230
H13	6.8147	5.4027	1.0993	2.4506	2.9797	4.4253	1.7862	7.5675	6.9883	7.2129	5.2567	5.5500		1.7954	4.9622	4.6315	3.2302	2.6903
H14	6.8147	5.4027	1.0993	2.4506	2.9797	4.4253	1.7862	7.5675	7.2129	6.9883	5.5500	5.2567	1.7954		4.6315	4.9622	2.6903	3.2302
H15	2.7869	2.1705	4.4965	2.9354	2.1638	1.1022	5.2491	3.7979	3.1473	2.6013	3.0788	2.5219	4.9622	4.6315		1.7671	2.5201	3.0818
H16	2.7869	2.1705	4.4965	2.9354	2.1638	1.1022	5.2491	3.7979	2.6013	3.1473	2.5219	3.0788	4.6315	4.9622	1.7671		3.0818	2.5201
H17	4.2291	2.8014	2.9248	2.4302	1.1016	2.1761	3.9432	4.9140	4.7909	4.4486	3.1230	2.5711	3.2302	2.6903	2.5201	3.0818		1.7805
H18	4.2291	2.8014	2.9248	2.4302	1.1016	2.1761	3.9432	4.9140	4.4486	4.7909	2.5711	3.1230	2.6903	3.2302	3.0818	2.5201	1.7805

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	112.811	C1	C2	H11	109.573
C1	C2	H12	109.573	C2	C1	H8	111.508
C2	C1	H9	111.021	C2	C1	H10	111.021
C2	C6	C5	112.619	C2	C6	H15	109.468
C2	C6	H16	109.468	C3	S4	C5	99.569
S4	C3	H7	107.642	S4	C3	H13	111.295
S4	C3	H14	111.295	S4	C5	C6	110.826
S4	C5	H17	108.988	S4	C5	H18	108.988
C5	C6	H15	109.311	C5	C6	H16	109.311
C6	C2	H11	109.246	C6	C2	H12	109.246
C6	C5	H17	110.156	C6	C5	H18	110.156
H7	C3	H13	108.591	H7	C3	H14	108.591
H8	C1	H9	107.779	H8	C1	H10	107.779
H9	C1	H10	107.558	H11	C2	H12	106.173
H13	C3	H14	109.336	H15	C6	H16	106.475
H17	C5	H18	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	C	-0.262
3	C	-0.593
4	S	0.080
5	C	-0.405
6	C	-0.271
7	H	0.186
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.139
12	H	0.139
13	H	0.178
14	H	0.178
15	H	0.154
16	H	0.154
17	H	0.165
18	H	0.165

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

	x	y	z	Total
	-1.202	1.227	0.000	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.496	3.171	0.000
y	3.171	-43.856	0.000
z	0.000	0.000	-47.595

Traceless
	x	y	z
x	-1.770	3.171	0.000
y	3.171	3.689	0.000
z	0.000	0.000	-1.918

Polar
3z²-r²	-3.837
x²-y²	-3.639
xy	3.171
xz	0.000
yz	0.000

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

	x	y	z
x	12.795	2.084	0.000
y	2.084	11.135	0.000
z	0.000	0.000	8.621

<r²> (average value of r²) Å²

<r²>	374.420
(<r²>)^1/2	19.350

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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