CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.836725
Energy at 298.15K	-595.849404
Nuclear repulsion energy	295.109912

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3029	7.28
2	A'	3132	2997	36.43
3	A'	3060	2928	25.20
4	A'	3055	2923	84.73
5	A'	3052	2920	23.24
6	A'	3046	2914	2.05
7	A'	3038	2907	9.78
8	A'	1535	1469	4.85
9	A'	1523	1457	1.06
10	A'	1514	1449	0.58
11	A'	1511	1446	1.32
12	A'	1506	1440	14.33
13	A'	1437	1375	2.38
14	A'	1414	1353	3.89
15	A'	1390	1330	4.61
16	A'	1350	1292	6.16
17	A'	1264	1209	18.69
18	A'	1137	1088	2.95
19	A'	1083	1036	0.95
20	A'	1047	1002	1.39
21	A'	996	953	8.12
22	A'	912	873	1.24
23	A'	779	745	1.90
24	A'	733	702	2.18
25	A'	421	402	0.52
26	A'	314	301	0.61
27	A'	236	225	0.00
28	A'	116	111	1.00
29	A"	3143	3007	11.75
30	A"	3128	2993	60.99
31	A"	3109	2974	39.44
32	A"	3088	2954	1.11
33	A"	3069	2936	4.57
34	A"	1525	1459	7.50
35	A"	1495	1431	9.82
36	A"	1345	1287	0.27
37	A"	1319	1262	0.30
38	A"	1241	1187	0.22
39	A"	1092	1045	0.66
40	A"	993	950	5.23
41	A"	935	895	0.98
42	A"	802	767	0.01
43	A"	746	713	5.26
44	A"	250	239	0.03
45	A"	180	172	0.63
46	A"	129	123	0.02
47	A"	94	90	0.81
48	A"	55	53	0.84

Unscaled Zero Point Vibrational Energy (zpe) 35751.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34203.8 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 B3PW91/6-31G*

A	B	C
0.36906	0.03149	0.02983

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.889	-2.068	0.000
C2	-2.204	-0.703	0.000
C3	2.307	2.119	0.000
S4	1.815	0.373	0.000
C5	0.000	0.562	0.000
C6	-0.677	-0.806	0.000
H7	3.400	2.147	0.000
H8	-3.980	-1.967	0.000
H9	-2.609	-2.653	0.885
H10	-2.609	-2.653	-0.885
H11	-2.530	-0.129	0.879
H12	-2.530	-0.129	-0.879
H13	1.945	2.638	0.894
H14	1.945	2.638	-0.894
H15	-0.347	-1.375	-0.880
H16	-0.347	-1.375	0.880
H17	-0.300	1.135	-0.887
H18	-0.300	1.135	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5269	6.6731	5.2998	3.9070	2.5468	7.5707	1.0957	1.0967	1.0967	2.1589	2.1589	6.8052	6.8052	2.7778	2.7778	4.2129	4.2129
C2	1.5269		5.3211	4.1609	2.5415	1.5304	6.2871	2.1795	2.1784	2.1784	1.0992	1.0992	5.4015	5.4015	2.1618	2.1618	2.7912	2.7912
C3	6.6731	5.3211		1.8145	2.7831	4.1784	1.0935	7.4979	6.9076	6.9076	5.4056	5.4056	1.0950	1.0950	4.4750	4.4750	2.9242	2.9242
S4	5.2998	4.1609	1.8145		1.8251	2.7569	2.3788	6.2497	5.4321	5.4321	4.4615	4.4615	2.4385	2.4385	2.9161	2.9161	2.4171	2.4171
C5	3.9070	2.5415	2.7831	1.8251		1.5263	3.7510	4.7155	4.2335	4.2335	2.7660	2.7660	2.9817	2.9817	2.1555	2.1555	1.0976	1.0976
C6	2.5468	1.5304	4.1784	2.7569	1.5263		5.0338	3.5011	2.8151	2.8151	2.1596	2.1596	4.4195	4.4195	1.0985	1.0985	2.1668	2.1668
H7	7.5707	6.2871	1.0935	2.3788	3.7510	5.0338		8.4489	7.7409	7.7409	6.4120	6.4120	1.7767	1.7767	5.2169	5.2169	3.9370	3.9370
H8	1.0957	2.1795	7.4979	6.2497	4.7155	3.5011	8.4489		1.7702	1.7702	2.5004	2.5004	7.5568	7.5568	3.7846	3.7846	4.8938	4.8938
H9	1.0967	2.1784	6.9076	5.4321	4.2335	2.8151	7.7409	1.7702		1.7692	2.5248	3.0796	6.9802	7.2033	3.1403	2.5977	4.7763	4.4357
H10	1.0967	2.1784	6.9076	5.4321	4.2335	2.8151	7.7409	1.7702	1.7692		3.0796	2.5248	7.2033	6.9802	2.5977	3.1403	4.4357	4.7763
H11	2.1589	1.0992	5.4056	4.4615	2.7660	2.1596	6.4120	2.5004	2.5248	3.0796		1.7572	5.2612	5.5518	3.0675	2.5134	3.1124	2.5632
H12	2.1589	1.0992	5.4056	4.4615	2.7660	2.1596	6.4120	2.5004	3.0796	2.5248	1.7572		5.5518	5.2612	2.5134	3.0675	2.5632	3.1124
H13	6.8052	5.4015	1.0950	2.4385	2.9817	4.4195	1.7767	7.5568	6.9802	7.2033	5.2612	5.5518		1.7885	4.9498	4.6209	3.2359	2.7016
H14	6.8052	5.4015	1.0950	2.4385	2.9817	4.4195	1.7767	7.5568	7.2033	6.9802	5.5518	5.2612	1.7885		4.6209	4.9498	2.7016	3.2359
H15	2.7778	2.1618	4.4750	2.9161	2.1555	1.0985	5.2169	3.7846	3.1403	2.5977	3.0675	2.5134	4.9498	4.6209		1.7598	2.5102	3.0696
H16	2.7778	2.1618	4.4750	2.9161	2.1555	1.0985	5.2169	3.7846	2.5977	3.1403	2.5134	3.0675	4.6209	4.9498	1.7598		3.0696	2.5102
H17	4.2129	2.7912	2.9242	2.4171	1.0976	2.1668	3.9370	4.8938	4.7763	4.4357	3.1124	2.5632	3.2359	2.7016	2.5102	3.0696		1.7737
H18	4.2129	2.7912	2.9242	2.4171	1.0976	2.1668	3.9370	4.8938	4.4357	4.7763	2.5632	3.1124	2.7016	3.2359	3.0696	2.5102	1.7737

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	112.818	C1	C2	H11	109.514
C1	C2	H12	109.514	C2	C1	H8	111.347
C2	C1	H9	111.203	C2	C1	H10	111.203
C2	C6	C5	112.494	C2	C6	H15	109.534
C2	C6	H16	109.534	C3	S4	C5	99.756
S4	C3	H7	107.157	S4	C3	H13	111.478
S4	C3	H14	111.478	S4	C5	C6	110.376
S4	C5	H17	109.032	S4	C5	H18	109.032
C5	C6	H15	109.326	C5	C6	H16	109.326
C6	C2	H11	109.322	C6	C2	H12	109.322
C6	C5	H17	110.270	C6	C5	H18	110.270
H7	C3	H13	108.555	H7	C3	H14	108.555
H8	C1	H9	107.684	H8	C1	H10	107.684
H9	C1	H10	107.534	H11	C2	H12	106.130
H13	C3	H14	109.507	H15	C6	H16	106.444
H17	C5	H18	107.805

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.508	-0.253
2	C	-0.307	0.091
3	C	-0.660	-0.278
4	S	0.103	-0.218
5	C	-0.461	-0.326
6	C	-0.317	-0.018
7	H	0.206	0.157
8	H	0.169	0.071
9	H	0.168	0.058
10	H	0.168	0.058
11	H	0.160	-0.005
12	H	0.160	-0.005
13	H	0.196	0.110
14	H	0.196	0.110
15	H	0.176	0.065
16	H	0.176	0.065
17	H	0.186	0.159
18	H	0.186	0.159

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

	x	y	z	Total
	-1.198	1.272	0.000	1.747
CHELPG
AIM
ESP	-1.130	1.306	0.000	1.728

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.299	3.301	0.000
y	3.301	-43.774	0.000
z	0.000	0.000	-47.552

Traceless
	x	y	z
x	-1.636	3.301	0.000
y	3.301	3.651	0.000
z	0.000	0.000	-2.015

Polar
3z²-r²	-4.030
x²-y²	-3.525
xy	3.301
xz	0.000
yz	0.000

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>	371.562
(<r²>)^1/2	19.276

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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