CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-593.882125
Energy at 298.15K	-593.895181
Nuclear repulsion energy	295.294037

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2985	13.94
2	A'	3230	2941	61.62
3	A'	3182	2897	61.66
4	A'	3177	2893	39.56
5	A'	3169	2886	30.37
6	A'	3161	2878	16.55
7	A'	3153	2871	33.82
8	A'	1609	1465	5.05
9	A'	1597	1454	0.14
10	A'	1590	1448	2.50
11	A'	1586	1444	0.75
12	A'	1573	1432	8.58
13	A'	1528	1392	3.33
14	A'	1514	1378	2.60
15	A'	1456	1326	4.52
16	A'	1441	1312	8.10
17	A'	1347	1226	22.34
18	A'	1205	1097	1.16
19	A'	1134	1032	0.85
20	A'	1095	997	0.81
21	A'	1049	955	2.53
22	A'	960	874	0.36
23	A'	820	747	5.59
24	A'	769	700	2.64
25	A'	449	409	0.43
26	A'	336	306	0.73
27	A'	252	230	0.00
28	A'	125	114	0.97
29	A"	3262	2971	15.48
30	A"	3238	2949	102.19
31	A"	3226	2938	33.76
32	A"	3204	2918	3.99
33	A"	3179	2895	4.99
34	A"	1593	1451	6.16
35	A"	1561	1421	7.16
36	A"	1427	1300	0.33
37	A"	1402	1277	0.25
38	A"	1322	1204	0.04
39	A"	1156	1053	0.24
40	A"	1036	943	1.39
41	A"	986	898	0.36
42	A"	843	767	0.02
43	A"	780	710	2.42
44	A"	264	240	0.03
45	A"	185	168	0.50
46	A"	135	123	0.03
47	A"	96	88	0.78
48	A"	57	52	0.98

Unscaled Zero Point Vibrational Energy (zpe) 37367.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 34027.0 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 HF/aug-cc-pVDZ

A	B	C
0.37226	0.03141	0.02977

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.894	-2.069	0.000
C2	-2.205	-0.705	0.000
C3	2.312	2.123	0.000
S4	1.816	0.377	0.000
C5	0.000	0.558	0.000
C6	-0.679	-0.810	0.000
H7	3.400	2.149	0.000
H8	-3.979	-1.960	0.000
H9	-2.617	-2.650	0.882
H10	-2.617	-2.650	-0.882
H11	-2.529	-0.137	0.876
H12	-2.529	-0.137	-0.876
H13	1.948	2.631	0.891
H14	1.948	2.631	-0.891
H15	-0.352	-1.374	-0.877
H16	-0.352	-1.374	0.877
H17	-0.292	1.125	-0.883
H18	-0.292	1.125	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5279	6.6844	5.3075	3.9082	2.5480	7.5765	1.0907	1.0917	1.0917	2.1524	2.1524	6.8061	6.8061	2.7770	2.7770	4.2132	4.2132
C2	1.5279		5.3300	4.1645	2.5412	1.5302	6.2899	2.1727	2.1743	2.1743	1.0930	1.0930	5.4009	5.4009	2.1561	2.1561	2.7909	2.7909
C3	6.6844	5.3300		1.8150	2.7925	4.1893	1.0879	7.5002	6.9176	6.9176	5.4144	5.4144	1.0887	1.0887	4.4830	4.4830	2.9261	2.9261
S4	5.3075	4.1645	1.8150		1.8251	2.7630	2.3761	6.2488	5.4397	5.4397	4.4624	4.4624	2.4269	2.4269	2.9218	2.9218	2.4054	2.4054
C5	3.9082	2.5412	2.7925	1.8251		1.5268	3.7539	4.7085	4.2322	4.2322	2.7652	2.7652	2.9809	2.9809	2.1500	2.1500	1.0900	1.0900
C6	2.5480	1.5302	4.1893	2.7630	1.5268		5.0388	3.4950	2.8138	2.8138	2.1552	2.1552	4.4195	4.4195	1.0920	1.0920	2.1621	2.1621
H7	7.5765	6.2899	1.0879	2.3761	3.7539	5.0388		8.4457	7.7461	7.7461	6.4145	6.4145	1.7710	1.7710	5.2207	5.2207	3.9322	3.9322
H8	1.0907	2.1727	7.5002	6.2488	4.7085	3.4950	8.4457		1.7635	1.7635	2.4883	2.4883	7.5494	7.5494	3.7770	3.7770	4.8875	4.8875
H9	1.0917	2.1743	6.9176	5.4397	4.2322	2.8138	7.7461	1.7635		1.7640	2.5142	3.0677	6.9797	7.2014	3.1381	2.5991	4.7715	4.4329
H10	1.0917	2.1743	6.9176	5.4397	4.2322	2.8138	7.7461	1.7635	1.7640		3.0677	2.5142	7.2014	6.9797	2.5991	3.1381	4.4329	4.7715
H11	2.1524	1.0930	5.4144	4.4624	2.7652	2.1552	6.4145	2.4883	2.5142	3.0677		1.7514	5.2633	5.5520	3.0560	2.5038	3.1129	2.5682
H12	2.1524	1.0930	5.4144	4.4624	2.7652	2.1552	6.4145	2.4883	3.0677	2.5142	1.7514		5.5520	5.2633	2.5038	3.0560	2.5682	3.1129
H13	6.8061	5.4009	1.0887	2.4269	2.9809	4.4195	1.7710	7.5494	6.9797	7.2014	5.2633	5.5520		1.7828	4.9449	4.6180	3.2303	2.6991
H14	6.8061	5.4009	1.0887	2.4269	2.9809	4.4195	1.7710	7.5494	7.2014	6.9797	5.5520	5.2633	1.7828		4.6180	4.9449	2.6991	3.2303
H15	2.7770	2.1561	4.4830	2.9218	2.1500	1.0920	5.2207	3.7770	3.1381	2.5991	3.0560	2.5038	4.9449	4.6180		1.7531	2.4996	3.0571
H16	2.7770	2.1561	4.4830	2.9218	2.1500	1.0920	5.2207	3.7770	2.5991	3.1381	2.5038	3.0560	4.6180	4.9449	1.7531		3.0571	2.4996
H17	4.2132	2.7909	2.9261	2.4054	1.0900	2.1621	3.9322	4.8875	4.7715	4.4329	3.1129	2.5682	3.2303	2.6991	2.4996	3.0571		1.7668
H18	4.2132	2.7909	2.9261	2.4054	1.0900	2.1621	3.9322	4.8875	4.4329	4.7715	2.5682	3.1129	2.6991	3.2303	3.0571	2.4996	1.7668

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	112.861	C1	C2	H11	109.300
C1	C2	H12	109.300	C2	C1	H8	111.039
C2	C1	H9	111.115	C2	C1	H10	111.115
C2	C6	C5	112.457	C2	C6	H15	109.482
C2	C6	H16	109.482	C3	S4	C5	100.200
S4	C3	H7	107.207	S4	C3	H13	110.908
S4	C3	H14	110.908	S4	C5	C6	110.722
S4	C5	H17	108.569	S4	C5	H18	108.569
C5	C6	H15	109.240	C5	C6	H16	109.240
C6	C2	H11	109.351	C6	C2	H12	109.351
C6	C5	H17	110.314	C6	C5	H18	110.314
H7	C3	H13	108.908	H7	C3	H14	108.908
H8	C1	H9	107.815	H8	C1	H10	107.815
H9	C1	H10	107.786	H11	C2	H12	106.477
H13	C3	H14	109.922	H15	C6	H16	106.777
H17	C5	H18	108.284

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.460
2	C	0.307
3	C	0.201
4	S	0.382
5	C	0.040
6	C	0.189
7	H	-0.123
8	H	-0.073
9	H	-0.082
10	H	-0.082
11	H	-0.178
12	H	-0.178
13	H	-0.088
14	H	-0.088
15	H	-0.176
16	H	-0.176
17	H	-0.168
18	H	-0.168

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

	x	y	z	Total
	-1.267	1.337	0.000	1.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.933	3.315	0.000
y	3.315	-45.356	0.000
z	0.000	0.000	-48.664

Traceless
	x	y	z
x	-1.923	3.315	0.000
y	3.315	3.442	0.000
z	0.000	0.000	-1.519

Polar
3z²-r²	-3.039
x²-y²	-3.577
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	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>	372.956
(<r²>)^1/2	19.312

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

using model chemistry: HF/aug-cc-pVDZ

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: HF/aug-cc-pVDZ

States and conformations

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