CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-592.920278
Energy at 298.15K	-592.933041
Nuclear repulsion energy	294.497467

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3020	5.52
2	A'	3126	2999	30.42
3	A'	3062	2937	43.16
4	A'	3052	2928	30.37
5	A'	3051	2927	17.12
6	A'	3047	2923	8.20
7	A'	3046	2922	10.19
8	A'	1565	1502	9.12
9	A'	1551	1488	4.23
10	A'	1544	1482	8.38
11	A'	1541	1479	2.89
12	A'	1530	1468	9.57
13	A'	1456	1397	6.17
14	A'	1419	1361	0.11
15	A'	1397	1340	3.54
16	A'	1366	1310	7.31
17	A'	1291	1238	10.10
18	A'	1142	1096	7.35
19	A'	1061	1018	3.52
20	A'	1033	991	9.46
21	A'	997	957	3.67
22	A'	914	876	1.63
23	A'	767	736	1.54
24	A'	717	688	1.91
25	A'	429	412	0.51
26	A'	318	305	0.56
27	A'	237	227	0.00
28	A'	118	113	1.00
29	A"	3130	3003	4.19
30	A"	3129	3002	73.38
31	A"	3115	2988	8.45
32	A"	3091	2965	0.47
33	A"	3077	2952	2.35
34	A"	1560	1497	10.31
35	A"	1533	1471	14.05
36	A"	1371	1316	0.21
37	A"	1347	1293	0.21
38	A"	1261	1210	0.52
39	A"	1117	1072	0.24
40	A"	1011	970	8.85
41	A"	957	918	1.34
42	A"	820	787	0.00
43	A"	759	728	8.60
44	A"	250	240	0.03
45	A"	183	175	0.68
46	A"	131	126	0.01
47	A"	95	91	0.87
48	A"	58	56	0.78

Unscaled Zero Point Vibrational Energy (zpe) 35960.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34500.4 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 B3PW91/3-21G*

A	B	C
0.36386	0.03146	0.02977

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.883	-2.084	0.000
C2	-2.209	-0.701	0.000
C3	2.298	2.131	0.000
S4	1.817	0.375	0.000
C5	0.000	0.569	0.000
C6	-0.673	-0.815	0.000
H7	3.392	2.170	0.000
H8	-3.976	-1.990	0.000
H9	-2.588	-2.656	0.888
H10	-2.588	-2.656	-0.888
H11	-2.529	-0.134	0.885
H12	-2.529	-0.134	-0.885
H13	1.927	2.642	0.895
H14	1.927	2.642	-0.895
H15	-0.348	-1.377	-0.886
H16	-0.348	-1.377	0.886
H17	-0.306	1.132	-0.891
H18	-0.306	1.132	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5390	6.6794	5.3049	3.9180	2.5488	7.5814	1.0964	1.0970	1.0970	2.1712	2.1712	6.8030	6.8030	2.7768	2.7768	4.2168	4.2168
C2	1.5390		5.3229	4.1674	2.5478	1.5406	6.2940	2.1872	2.1809	2.1809	1.0990	1.0990	5.3931	5.3931	2.1692	2.1692	2.7886	2.7886
C3	6.6794	5.3229		1.8205	2.7789	4.1842	1.0948	7.5063	6.8978	6.8978	5.4047	5.4047	1.0955	1.0955	4.4832	4.4832	2.9277	2.9277
S4	5.3049	4.1674	1.8205		1.8273	2.7599	2.3878	6.2571	5.4205	5.4205	4.4643	4.4643	2.4397	2.4397	2.9235	2.9235	2.4232	2.4232
C5	3.9180	2.5478	2.7789	1.8273		1.5389	3.7511	4.7280	4.2291	4.2291	2.7699	2.7699	2.9691	2.9691	2.1665	2.1665	1.0977	1.0977
C6	2.5488	1.5406	4.1842	2.7599	1.5389		5.0434	3.5056	2.8009	2.8009	2.1666	2.1666	4.4177	4.4177	1.0985	1.0985	2.1728	2.1728
H7	7.5814	6.2940	1.0948	2.3878	3.7511	5.0434		8.4612	7.7357	7.7357	6.4147	6.4147	1.7805	1.7805	5.2308	5.2308	3.9427	3.9427
H8	1.0964	2.1872	7.5063	6.2571	4.7280	3.5056	8.4612		1.7772	1.7772	2.5148	2.5148	7.5568	7.5568	3.7839	3.7839	4.9001	4.9001
H9	1.0970	2.1809	6.8978	5.4205	4.2291	2.8009	7.7357	1.7772		1.7765	2.5234	3.0843	6.9612	7.1861	3.1305	2.5789	4.7670	4.4224
H10	1.0970	2.1809	6.8978	5.4205	4.2291	2.8009	7.7357	1.7772	1.7765		3.0843	2.5234	7.1861	6.9612	2.5789	3.1305	4.4224	4.7670
H11	2.1712	1.0990	5.4047	4.4643	2.7699	2.1666	6.4147	2.5148	2.5234	3.0843		1.7706	5.2499	5.5437	3.0725	2.5103	3.1147	2.5582
H12	2.1712	1.0990	5.4047	4.4643	2.7699	2.1666	6.4147	2.5148	3.0843	2.5234	1.7706		5.5437	5.2499	2.5103	3.0725	2.5582	3.1147
H13	6.8030	5.3931	1.0955	2.4397	2.9691	4.4177	1.7805	7.5568	6.9612	7.1861	5.2499	5.5437		1.7910	4.9507	4.6189	3.2341	2.6956
H14	6.8030	5.3931	1.0955	2.4397	2.9691	4.4177	1.7805	7.5568	7.1861	6.9612	5.5437	5.2499	1.7910		4.6189	4.9507	2.6956	3.2341
H15	2.7768	2.1692	4.4832	2.9235	2.1665	1.0985	5.2308	3.7839	3.1305	2.5789	3.0725	2.5103	4.9507	4.6189		1.7729	2.5094	3.0754
H16	2.7768	2.1692	4.4832	2.9235	2.1665	1.0985	5.2308	3.7839	2.5789	3.1305	2.5103	3.0725	4.6189	4.9507	1.7729		3.0754	2.5094
H17	4.2168	2.7886	2.9277	2.4232	1.0977	2.1728	3.9427	4.9001	4.7670	4.4224	3.1147	2.5582	3.2341	2.6956	2.5094	3.0754		1.7828
H18	4.2168	2.7886	2.9277	2.4232	1.0977	2.1728	3.9427	4.9001	4.4224	4.7670	2.5582	3.1147	2.6956	3.2341	3.0754	2.5094	1.7828

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	111.712	C1	C2	H11	109.661
C1	C2	H12	109.661	C2	C1	H8	111.072
C2	C1	H9	110.534	C2	C1	H10	110.534
C2	C6	C5	111.651	C2	C6	H15	109.419
C2	C6	H16	109.419	C3	S4	C5	99.244
S4	C3	H7	107.347	S4	C3	H13	111.122
S4	C3	H14	111.122	S4	C5	C6	109.849
S4	C5	H17	109.330	S4	C5	H18	109.330
C5	C6	H15	109.328	C5	C6	H16	109.328
C6	C2	H11	109.188	C6	C2	H12	109.188
C6	C5	H17	109.858	C6	C5	H18	109.858
H7	C3	H13	108.759	H7	C3	H14	108.759
H8	C1	H9	108.238	H8	C1	H10	108.238
H9	C1	H10	108.128	H11	C2	H12	107.327
H13	C3	H14	109.648	H15	C6	H16	107.606
H17	C5	H18	108.591

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.614
2	C	-0.427
3	C	-0.803
4	S	0.178
5	C	-0.583
6	C	-0.432
7	H	0.244
8	H	0.210
9	H	0.211
10	H	0.211
11	H	0.212
12	H	0.212
13	H	0.232
14	H	0.232
15	H	0.227
16	H	0.227
17	H	0.231
18	H	0.231

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

	x	y	z	Total
	-1.203	1.219	0.000	1.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.486	3.333	0.000
y	3.333	-43.953	0.000
z	0.000	0.000	-47.920

Traceless
	x	y	z
x	-1.549	3.333	0.000
y	3.333	3.750	0.000
z	0.000	0.000	-2.201

Polar
3z²-r²	-4.401
x²-y²	-3.533
xy	3.333
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>	372.240
(<r²>)^1/2	19.294

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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