CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.469638
Energy at 298.15K	-595.482149
Nuclear repulsion energy	293.531920

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3039	6.96
2	A'	3059	3009	33.88
3	A'	2983	2934	22.85
4	A'	2981	2932	54.25
5	A'	2975	2926	50.01
6	A'	2963	2914	11.40
7	A'	2960	2911	5.88
8	A'	1493	1468	4.11
9	A'	1479	1455	1.01
10	A'	1469	1444	0.21
11	A'	1467	1443	4.73
12	A'	1461	1437	11.92
13	A'	1390	1367	1.81
14	A'	1365	1343	4.34
15	A'	1341	1319	5.28
16	A'	1306	1284	5.75
17	A'	1223	1203	20.84
18	A'	1104	1086	2.81
19	A'	1057	1040	0.89
20	A'	1020	1003	1.21
21	A'	963	948	8.71
22	A'	888	873	1.17
23	A'	748	736	1.96
24	A'	706	695	2.19
25	A'	409	403	0.55
26	A'	306	301	0.60
27	A'	229	225	0.00
28	A'	111	110	1.00
29	A"	3062	3011	11.86
30	A"	3053	3003	52.55
31	A"	3027	2977	46.02
32	A"	3005	2955	0.03
33	A"	2990	2941	4.64
34	A"	1482	1458	7.25
35	A"	1449	1426	9.35
36	A"	1304	1283	0.27
37	A"	1279	1258	0.28
38	A"	1203	1183	0.26
39	A"	1058	1040	0.76
40	A"	961	945	5.91
41	A"	907	892	0.96
42	A"	780	767	0.02
43	A"	729	717	5.49
44	A"	247	243	0.02
45	A"	178	175	0.52
46	A"	126	124	0.03
47	A"	92	91	0.79
48	A"	53	52	0.82

Unscaled Zero Point Vibrational Energy (zpe) 34765.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34192.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.36337	0.03122	0.02955

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.903	-2.074	0.000
C2	-2.214	-0.705	0.000
C3	2.314	2.130	0.000
S4	1.827	0.371	0.000
C5	0.000	0.563	0.000
C6	-0.681	-0.810	0.000
H7	3.414	2.162	0.000
H8	-4.002	-1.973	0.000
H9	-2.621	-2.663	0.891
H10	-2.621	-2.663	-0.891
H11	-2.541	-0.125	0.885
H12	-2.541	-0.125	-0.885
H13	1.947	2.651	0.901
H14	1.947	2.651	-0.901
H15	-0.349	-1.384	-0.886
H16	-0.349	-1.384	0.886
H17	-0.301	1.141	-0.894
H18	-0.301	1.141	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		1.5331	6.7006	5.3252	3.9225	2.5571	7.6065	1.1034	1.1046	1.1046	2.1715	2.1715	6.8310	6.8310	2.7903	2.7903	4.2321	4.2321
C2	1.5331		5.3423	4.1820	2.5516	1.5368	6.3166	2.1919	2.1894	2.1894	1.1074	1.1074	5.4208	5.4208	2.1734	2.1734	2.8048	2.8048
C3	6.7006	5.3423		1.8252	2.7945	4.1966	1.1014	7.5317	6.9367	6.9367	5.4255	5.4255	1.1032	1.1032	4.4973	4.4973	2.9350	2.9350
S4	5.3252	4.1820	1.8252		1.8370	2.7721	2.3927	6.2829	5.4573	5.4573	4.4843	4.4843	2.4540	2.4540	2.9329	2.9329	2.4332	2.4332
C5	3.9225	2.5516	2.7945	1.8370		1.5322	3.7701	4.7380	4.2508	4.2508	2.7773	2.7773	2.9933	2.9933	2.1673	2.1673	1.1063	1.1063
C6	2.5571	1.5368	4.1966	2.7721	1.5322		5.0597	3.5190	2.8269	2.8269	2.1707	2.1707	4.4374	4.4374	1.1068	1.1068	2.1792	2.1792
H7	7.6065	6.3166	1.1014	2.3927	3.7701	5.0597		8.4912	7.7778	7.7778	6.4404	6.4404	1.7904	1.7904	5.2460	5.2460	3.9555	3.9555
H8	1.1034	2.1919	7.5317	6.2829	4.7380	3.5190	8.4912		1.7829	1.7829	2.5166	2.5166	7.5881	7.5881	3.8047	3.8047	4.9188	4.9188
H9	1.1046	2.1894	6.9367	5.4573	4.2508	2.8269	7.7778	1.7829		1.7813	2.5397	3.0988	7.0070	7.2324	3.1548	2.6068	4.7997	4.4557
H10	1.1046	2.1894	6.9367	5.4573	4.2508	2.8269	7.7778	1.7829	1.7813		3.0988	2.5397	7.2324	7.0070	2.6068	3.1548	4.4557	4.7997
H11	2.1715	1.1074	5.4255	4.4843	2.7773	2.1707	6.4404	2.5166	2.5397	3.0988		1.7697	5.2767	5.5707	3.0863	2.5275	3.1279	2.5730
H12	2.1715	1.1074	5.4255	4.4843	2.7773	2.1707	6.4404	2.5166	3.0988	2.5397	1.7697		5.5707	5.2767	2.5275	3.0863	2.5730	3.1279
H13	6.8310	5.4208	1.1032	2.4540	2.9933	4.4374	1.7904	7.5881	7.0070	7.2324	5.2767	5.5707		1.8020	4.9742	4.6420	3.2485	2.7077
H14	6.8310	5.4208	1.1032	2.4540	2.9933	4.4374	1.7904	7.5881	7.2324	7.0070	5.5707	5.2767	1.8020		4.6420	4.9742	2.7077	3.2485
H15	2.7903	2.1734	4.4973	2.9329	2.1673	1.1068	5.2460	3.8047	3.1548	2.6068	3.0863	2.5275	4.9742	4.6420		1.7726	2.5253	3.0896
H16	2.7903	2.1734	4.4973	2.9329	2.1673	1.1068	5.2460	3.8047	2.6068	3.1548	2.5275	3.0863	4.6420	4.9742	1.7726		3.0896	2.5253
H17	4.2321	2.8048	2.9350	2.4332	1.1063	2.1792	3.9555	4.9188	4.7997	4.4557	3.1279	2.5730	3.2485	2.7077	2.5253	3.0896		1.7876
H18	4.2321	2.8048	2.9350	2.4332	1.1063	2.1792	3.9555	4.9188	4.4557	4.7997	2.5730	3.1279	2.7077	3.2485	3.0896	2.5253	1.7876

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	109.590
C1	C2	H12	109.590	C2	C1	H8	111.439
C2	C1	H9	111.165	C2	C1	H10	111.165
C2	C6	C5	112.485	C2	C6	H15	109.526
C2	C6	H16	109.526	C3	S4	C5	99.473
S4	C3	H7	107.083	S4	C3	H13	111.464
S4	C3	H14	111.464	S4	C5	C6	110.400
S4	C5	H17	108.982	S4	C5	H18	108.982
C5	C6	H15	109.356	C5	C6	H16	109.356
C6	C2	H11	109.277	C6	C2	H12	109.277
C6	C5	H17	110.316	C6	C5	H18	110.316
H7	C3	H13	108.607	H7	C3	H14	108.607
H8	C1	H9	107.701	H8	C1	H10	107.701
H9	C1	H10	107.483	H11	C2	H12	106.072
H13	C3	H14	109.507	H15	C6	H16	106.407
H17	C5	H18	107.786

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.483
2	C	-0.282
3	C	-0.631
4	S	0.095
5	C	-0.436
6	C	-0.289
7	H	0.197
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.149
12	H	0.149
13	H	0.188
14	H	0.188
15	H	0.164
16	H	0.164
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	-1.189	1.239	0.000	1.717
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.423	3.315	0.000
y	3.315	-43.941	0.000
z	0.000	0.000	-47.789

Traceless
	x	y	z
x	-1.558	3.315	0.000
y	3.315	3.665	0.000
z	0.000	0.000	-2.107

Polar
3z²-r²	-4.213
x²-y²	-3.482
xy	3.315
xz	0.000
yz	0.000

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

	x	y	z
x	12.894	2.115	0.000
y	2.115	11.183	0.000
z	0.000	0.000	8.663

<r²> (average value of r²) Å²

<r²>	374.885
(<r²>)^1/2	19.362

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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