CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-596.050098
Energy at 298.15K	-596.062755
HF Energy	-596.050098
Nuclear repulsion energy	294.247709

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3025	8.47
2	A'	3093	2986	40.43
3	A'	3038	2933	27.28
4	A'	3032	2927	88.36
5	A'	3027	2922	26.47
6	A'	3021	2917	0.38
7	A'	3013	2909	8.57
8	A'	1517	1464	6.95
9	A'	1504	1452	1.35
10	A'	1495	1443	0.55
11	A'	1491	1439	0.27
12	A'	1486	1434	12.67
13	A'	1420	1371	2.19
14	A'	1397	1349	3.74
15	A'	1365	1318	4.38
16	A'	1342	1295	6.30
17	A'	1259	1215	17.90
18	A'	1125	1086	2.30
19	A'	1059	1022	1.17
20	A'	1024	988	0.90
21	A'	979	945	4.05
22	A'	901	870	0.69
23	A'	751	725	2.59
24	A'	701	677	1.80
25	A'	422	407	0.52
26	A'	312	301	0.59
27	A'	234	226	0.00
28	A'	116	112	0.85
29	A"	3112	3005	13.22
30	A"	3089	2982	86.56
31	A"	3079	2972	18.36
32	A"	3055	2950	2.91
33	A"	3035	2930	3.36
34	A"	1503	1451	7.90
35	A"	1472	1421	8.39
36	A"	1337	1291	0.48
37	A"	1311	1265	0.26
38	A"	1233	1190	0.14
39	A"	1079	1042	0.54
40	A"	974	940	3.44
41	A"	930	898	0.49
42	A"	800	773	0.01
43	A"	746	720	3.51
44	A"	245	236	0.03
45	A"	173	167	0.49
46	A"	127	122	0.04
47	A"	89	86	0.62
48	A"	55	53	0.73

Unscaled Zero Point Vibrational Energy (zpe) 35348.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34125.2 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 B3LYP/TZVP

A	B	C
0.36596	0.03126	0.02959

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	-2.533	0.000
C2	-1.920	-1.047	0.000
C3	1.774	2.263	0.000
S4	1.515	0.761	0.000
C5	0.000	0.592	0.000
C6	-0.396	-0.893	0.000
H7	2.848	2.461	0.000
H8	-3.391	-2.634	0.000
H9	-1.901	-3.029	0.864
H10	-1.901	-3.029	-0.864
H11	-2.330	-0.581	0.894
H12	-2.330	-0.581	-0.894
H13	1.342	2.741	0.908
H14	1.342	2.741	-0.908
H15	0.013	-1.358	-0.897
H16	0.013	-1.358	0.897
H17	-0.433	1.075	-0.872
H18	-0.433	1.075	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5353	6.2963	5.0439	3.8830	2.5167	7.1751	1.0910	1.0752	1.0752	2.1468	2.1468	6.4761	6.4761	2.7495	2.7495	4.1571	4.1571
C2	1.5353		4.9600	3.8813	2.5240	1.5319	5.9185	2.1641	2.1624	2.1624	1.0882	1.0882	5.0806	5.0806	2.1536	2.1536	2.7336	2.7336
C3	6.2963	4.9600		1.5244	2.4375	3.8304	1.0914	7.1177	6.5006	6.5006	5.0729	5.0729	1.1129	1.1129	4.1251	4.1251	2.6540	2.6540
S4	5.0439	3.8813	1.5244		1.5242	2.5272	2.1596	5.9660	5.1745	5.1745	4.1692	4.1692	2.1848	2.1848	2.7474	2.7474	2.1570	2.1570
C5	3.8830	2.5240	2.4375	1.5242		1.5370	3.4059	4.6802	4.1795	4.1795	2.7576	2.7576	2.6915	2.6915	2.1460	2.1460	1.0868	1.0868
C6	2.5167	1.5319	3.8304	2.5272	1.5370		4.6654	3.4644	2.7518	2.7518	2.1535	2.1535	4.1294	4.1294	1.0896	1.0896	2.1531	2.1531
H7	7.1751	5.9185	1.0914	2.1596	3.4059	4.6654		8.0543	7.3092	7.3092	6.0710	6.0710	1.7800	1.7800	4.8390	4.8390	3.6663	3.6663
H8	1.0910	2.1641	7.1177	5.9660	4.6802	3.4644	8.0543		1.7677	1.7677	2.4775	2.4775	7.2192	7.2192	3.7447	3.7447	4.8234	4.8234
H9	1.0752	2.1624	6.5006	5.1745	4.1795	2.7518	7.3092	1.7677		1.7284	2.4848	3.0440	6.6188	6.8517	3.0914	2.5410	4.6914	4.3583
H10	1.0752	2.1624	6.5006	5.1745	4.1795	2.7518	7.3092	1.7677	1.7284		3.0440	2.4848	6.8517	6.6188	2.5410	3.0914	4.3583	4.6914
H11	2.1468	1.0882	5.0729	4.1692	2.7576	2.1535	6.0710	2.4775	2.4848	3.0440		1.7887	4.9520	5.2697	3.0496	2.4683	3.0759	2.5183
H12	2.1468	1.0882	5.0729	4.1692	2.7576	2.1535	6.0710	2.4775	3.0440	2.4848	1.7887		5.2697	4.9520	2.4683	3.0496	2.5183	3.0759
H13	6.4761	5.0806	1.1129	2.1848	2.6915	4.1294	1.7800	7.2192	6.6188	6.8517	4.9520	5.2697		1.8156	4.6713	4.3087	3.0158	2.4348
H14	6.4761	5.0806	1.1129	2.1848	2.6915	4.1294	1.7800	7.2192	6.8517	6.6188	5.2697	4.9520	1.8156		4.3087	4.6713	2.4348	3.0158
H15	2.7495	2.1536	4.1251	2.7474	2.1460	1.0896	4.8390	3.7447	3.0914	2.5410	3.0496	2.4683	4.6713	4.3087		1.7935	2.4735	3.0407
H16	2.7495	2.1536	4.1251	2.7474	2.1460	1.0896	4.8390	3.7447	2.5410	3.0914	2.4683	3.0496	4.3087	4.6713	1.7935		3.0407	2.4735
H17	4.1571	2.7336	2.6540	2.1570	1.0868	2.1531	3.6663	4.8234	4.6914	4.3583	3.0759	2.5183	3.0158	2.4348	2.4735	3.0407		1.7439
H18	4.1571	2.7336	2.6540	2.1570	1.0868	2.1531	3.6663	4.8234	4.3583	4.6914	2.5183	3.0759	2.4348	3.0158	3.0407	2.4735	1.7439

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	110.272	C1	C2	H11	108.625
C1	C2	H12	108.625	C2	C1	H8	109.819
C2	C1	H9	110.616	C2	C1	H10	110.616
C2	C6	C5	110.667	C2	C6	H15	109.317
C2	C6	H16	109.317	C3	S4	C5	106.171
S4	C3	H7	110.197	S4	C3	H13	110.906
S4	C3	H14	110.906	S4	C5	C6	111.294
S4	C5	H17	110.279	S4	C5	H18	110.279
C5	C6	H15	108.378	C5	C6	H16	108.378
C6	C2	H11	109.385	C6	C2	H12	109.385
C6	C5	H17	109.084	C6	C5	H18	109.084
H7	C3	H13	107.702	H7	C3	H14	107.702
H8	C1	H9	109.378	H8	C1	H10	109.378
H9	C1	H10	106.980	H11	C2	H12	110.538
H13	C3	H14	109.319	H15	C6	H16	110.776
H17	C5	H18	106.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.191
3	C	-0.391
4	S	-0.014
5	C	-0.286
6	C	-0.217
7	H	0.138
8	H	0.124
9	H	0.110
10	H	0.110
11	H	0.103
12	H	0.103
13	H	0.135
14	H	0.135
15	H	0.114
16	H	0.114
17	H	0.130
18	H	0.130

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

	x	y	z	Total
	-1.121	1.209	0.000	1.648
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.477	3.100	0.000
y	3.100	-45.520	0.000
z	0.000	0.000	-48.602

Traceless
	x	y	z
x	-1.417	3.100	0.000
y	3.100	3.020	0.000
z	0.000	0.000	-1.603

Polar
3z²-r²	-3.206
x²-y²	-2.958
xy	3.100
xz	0.000
yz	0.000

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

	x	y	z
x	14.126	2.159	0.000
y	2.159	12.382	0.000
z	0.000	0.000	9.539

<r²> (average value of r²) Å²

<r²>	374.830
(<r²>)^1/2	19.361

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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