CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-592.554739
Energy at 298.15K	-592.567440
HF Energy	-592.554739
Nuclear repulsion energy	291.974116

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3084	2.92
2	A'	3143	3028	27.59
3	A'	3093	2979	7.80
4	A'	3090	2977	39.20
5	A'	3073	2960	16.02
6	A'	3064	2951	19.96
7	A'	3060	2948	7.46
8	A'	1568	1511	9.94
9	A'	1554	1497	5.10
10	A'	1544	1487	0.01
11	A'	1540	1483	10.56
12	A'	1528	1471	9.81
13	A'	1463	1410	6.72
14	A'	1406	1354	2.53
15	A'	1398	1347	2.04
16	A'	1367	1317	12.31
17	A'	1288	1241	13.64
18	A'	1149	1107	8.21
19	A'	1077	1038	2.38
20	A'	1038	1000	5.28
21	A'	1005	968	7.61
22	A'	921	887	1.89
23	A'	734	707	6.04
24	A'	676	651	2.38
25	A'	427	411	0.63
26	A'	316	304	1.00
27	A'	226	218	0.01
28	A'	113	109	1.32
29	A"	3189	3072	8.20
30	A"	3158	3042	35.76
31	A"	3141	3026	28.97
32	A"	3118	3004	2.13
33	A"	3092	2979	1.59
34	A"	1565	1508	10.89
35	A"	1535	1478	16.03
36	A"	1374	1323	0.12
37	A"	1352	1303	0.22
38	A"	1265	1219	0.43
39	A"	1112	1071	0.01
40	A"	993	957	8.19
41	A"	953	918	1.02
42	A"	816	786	0.01
43	A"	762	734	8.98
44	A"	257	248	0.03
45	A"	165	159	0.61
46	A"	132	127	0.00
47	A"	96	93	0.98
48	A"	54	52	0.78

Unscaled Zero Point Vibrational Energy (zpe) 36094.4 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 34769.7 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 HSEh1PBE/3-21G

A	B	C
0.34918	0.03109	0.02934

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.314	-2.517	0.000
C2	-1.924	-1.032	0.000
C3	1.786	2.253	0.000
S4	1.517	0.751	0.000
C5	0.000	0.589	0.000
C6	-0.399	-0.892	0.000
H7	2.859	2.449	0.000
H8	-3.402	-2.612	0.000
H9	-1.910	-3.013	0.865
H10	-1.910	-3.013	-0.865
H11	-2.331	-0.564	0.895
H12	-2.331	-0.564	-0.895
H13	1.357	2.734	0.907
H14	1.357	2.734	-0.907
H15	0.008	-1.359	-0.898
H16	0.008	-1.359	0.898
H17	-0.432	1.072	-0.871
H18	-0.432	1.072	0.871

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5361	6.2897	5.0352	3.8737	2.5119	7.1710	1.0920	1.0753	1.0753	2.1491	2.1491	6.4708	6.4708	2.7456	2.7456	4.1449	4.1449
C2	1.5361		4.9546	3.8748	2.5157	1.5315	5.9154	2.1639	2.1619	2.1619	1.0891	1.0891	5.0759	5.0759	2.1551	2.1551	2.7216	2.7216
C3	6.2897	4.9546		1.5258	2.4404	3.8289	1.0914	7.1117	6.4911	6.4911	5.0675	5.0675	1.1129	1.1129	4.1244	4.1244	2.6595	2.6595
S4	5.0352	3.8748	1.5258		1.5251	2.5233	2.1647	5.9582	5.1630	5.1630	4.1631	4.1631	2.1864	2.1864	2.7448	2.7448	2.1585	2.1585
C5	3.8737	2.5157	2.4404	1.5251		1.5339	3.4107	4.6714	4.1681	4.1681	2.7503	2.7503	2.6950	2.6950	2.1451	2.1451	1.0854	1.0854
C6	2.5119	1.5315	3.8289	2.5233	1.5339		4.6663	3.4608	2.7443	2.7443	2.1545	2.1545	4.1292	4.1292	1.0908	1.0908	2.1482	2.1482
H7	7.1710	5.9154	1.0914	2.1647	3.4107	4.6663		8.0507	7.3024	7.3024	6.0674	6.0674	1.7782	1.7782	4.8410	4.8410	3.6728	3.6728
H8	1.0920	2.1639	7.1117	5.9582	4.6714	3.4608	8.0507		1.7700	1.7700	2.4789	2.4789	7.2144	7.2144	3.7418	3.7418	4.8112	4.8112
H9	1.0753	2.1619	6.4911	5.1630	4.1681	2.7443	7.3024	1.7700		1.7295	2.4852	3.0453	6.6106	6.8439	3.0858	2.5329	4.6777	4.3437
H10	1.0753	2.1619	6.4911	5.1630	4.1681	2.7443	7.3024	1.7700	1.7295		3.0453	2.4852	6.8439	6.6106	2.5329	3.0858	4.3437	4.6777
H11	2.1491	1.0891	5.0675	4.1631	2.7503	2.1545	6.0674	2.4789	2.4852	3.0453		1.7910	4.9469	5.2652	3.0524	2.4698	3.0659	2.5059
H12	2.1491	1.0891	5.0675	4.1631	2.7503	2.1545	6.0674	2.4789	3.0453	2.4852	1.7910		5.2652	4.9469	2.4698	3.0524	2.5059	3.0659
H13	6.4708	5.0759	1.1129	2.1864	2.6950	4.1292	1.7782	7.2144	6.6106	6.8439	4.9469	5.2652		1.8149	4.6721	4.3091	3.0211	2.4423
H14	6.4708	5.0759	1.1129	2.1864	2.6950	4.1292	1.7782	7.2144	6.8439	6.6106	5.2652	4.9469	1.8149		4.3091	4.6721	2.4423	3.0211
H15	2.7456	2.1551	4.1244	2.7448	2.1451	1.0908	4.8410	3.7418	3.0858	2.5329	3.0524	2.4698	4.6721	4.3091		1.7963	2.4699	3.0381
H16	2.7456	2.1551	4.1244	2.7448	2.1451	1.0908	4.8410	3.7418	2.5329	3.0858	2.4698	3.0524	4.3091	4.6721	1.7963		3.0381	2.4699
H17	4.1449	2.7216	2.6595	2.1585	1.0854	2.1482	3.6728	4.8112	4.6777	4.3437	3.0659	2.5059	3.0211	2.4423	2.4699	3.0381		1.7422
H18	4.1449	2.7216	2.6595	2.1585	1.0854	2.1482	3.6728	4.8112	4.3437	4.6777	2.5059	3.0659	2.4423	3.0211	3.0381	2.4699	1.7422

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	109.941	C1	C2	H11	108.700
C1	C2	H12	108.700	C2	C1	H8	109.692
C2	C1	H9	110.518	C2	C1	H10	110.518
C2	C6	C5	110.308	C2	C6	H15	109.391
C2	C6	H16	109.391	C3	S4	C5	106.237
S4	C3	H7	110.500	S4	C3	H13	110.941
S4	C3	H14	110.941	S4	C5	C6	111.150
S4	C5	H17	110.421	S4	C5	H18	110.421
C5	C6	H15	108.446	C5	C6	H16	108.446
C6	C2	H11	109.436	C6	C2	H12	109.436
C6	C5	H17	108.993	C6	C5	H18	108.993
H7	C3	H13	107.541	H7	C3	H14	107.541
H8	C1	H9	109.506	H8	C1	H10	109.506
H9	C1	H10	107.058	H11	C2	H12	110.612
H13	C3	H14	109.254	H15	C6	H16	110.848
H17	C5	H18	106.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.621
2	C	-0.432
3	C	-0.880
4	S	0.257
5	C	-0.668
6	C	-0.423
7	H	0.256
8	H	0.214
9	H	0.214
10	H	0.214
11	H	0.215
12	H	0.215
13	H	0.244
14	H	0.244
15	H	0.232
16	H	0.232
17	H	0.243
18	H	0.243

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

	x	y	z	Total
	-1.330	1.438	0.000	1.959
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.881	3.868	0.000
y	3.868	-44.471	0.000
z	0.000	0.000	-48.118

Traceless
	x	y	z
x	-1.586	3.868	0.000
y	3.868	3.529	0.000
z	0.000	0.000	-1.943

Polar
3z²-r²	-3.885
x²-y²	-3.410
xy	3.868
xz	0.000
yz	0.000

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

	x	y	z
x	12.278	1.922	0.000
y	1.922	10.225	0.000
z	0.000	0.000	7.697

<r²> (average value of r²) Å²

<r²>	377.015
(<r²>)^1/2	19.417

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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