CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.860485
Energy at 298.15K	-595.873147
Nuclear repulsion energy	295.724210

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3032	5.63
2	A'	3122	3002	31.78
3	A'	3045	2927	16.18
4	A'	3042	2924	83.78
5	A'	3039	2922	20.00
6	A'	3031	2914	2.98
7	A'	3026	2909	7.63
8	A'	1505	1447	3.99
9	A'	1492	1434	0.79
10	A'	1481	1424	0.55
11	A'	1477	1420	1.35
12	A'	1472	1416	10.87
13	A'	1406	1351	1.55
14	A'	1389	1335	3.36
15	A'	1349	1297	5.08
16	A'	1325	1274	4.23
17	A'	1237	1190	21.16
18	A'	1124	1081	1.86
19	A'	1077	1035	0.68
20	A'	1039	999	0.52
21	A'	976	938	6.59
22	A'	903	868	0.81
23	A'	780	750	1.84
24	A'	732	704	2.09
25	A'	417	401	0.39
26	A'	312	300	0.50
27	A'	234	225	0.01
28	A'	114	110	0.92
29	A"	3132	3011	8.63
30	A"	3117	2997	51.11
31	A"	3097	2977	34.09
32	A"	3075	2957	1.05
33	A"	3058	2940	3.38
34	A"	1493	1435	6.29
35	A"	1462	1405	6.91
36	A"	1327	1275	0.26
37	A"	1300	1249	0.21
38	A"	1224	1176	0.16
39	A"	1068	1027	0.33
40	A"	969	931	3.52
41	A"	919	884	0.66
42	A"	789	759	0.00
43	A"	736	707	4.67
44	A"	246	237	0.03
45	A"	182	175	0.55
46	A"	130	125	0.03
47	A"	91	87	0.84
48	A"	57	55	0.81

Unscaled Zero Point Vibrational Energy (zpe) 35383.5 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34017.7 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 B3PW91/6-31G(2df,p)

A	B	C
0.37140	0.03161	0.02995

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.878	-2.075	0.000
C2	-2.199	-0.708	0.000
C3	2.298	2.118	0.000
S4	1.808	0.378	0.000
C5	0.000	0.564	0.000
C6	-0.673	-0.805	0.000
H7	3.391	2.142	0.000
H8	-3.968	-1.978	0.000
H9	-2.595	-2.658	0.883
H10	-2.595	-2.658	-0.883
H11	-2.526	-0.134	0.877
H12	-2.526	-0.134	-0.877
H13	1.936	2.633	0.894
H14	1.936	2.633	-0.894
H15	-0.340	-1.373	-0.878
H16	-0.340	-1.373	0.878
H17	-0.298	1.137	-0.886
H18	-0.298	1.137	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5260	6.6617	5.2894	3.9047	2.5450	7.5546	1.0944	1.0956	1.0956	2.1582	2.1582	6.7927	6.7927	2.7763	2.7763	4.2141	4.2141
C2	1.5260		5.3117	4.1515	2.5403	1.5292	6.2738	2.1782	2.1768	2.1768	1.0982	1.0982	5.3910	5.3910	2.1607	2.1607	2.7936	2.7936
C3	6.6617	5.3117		1.8076	2.7746	4.1678	1.0923	7.4870	6.8950	6.8950	5.3965	5.3965	1.0936	1.0936	4.4629	4.4629	2.9135	2.9135
S4	5.2894	4.1515	1.8076		1.8176	2.7484	2.3691	6.2387	5.4212	5.4212	4.4519	4.4519	2.4289	2.4289	2.9070	2.9070	2.4073	2.4073
C5	3.9047	2.5403	2.7746	1.8176		1.5251	3.7395	4.7129	4.2305	4.2305	2.7640	2.7640	2.9715	2.9715	2.1535	2.1535	1.0964	1.0964
C6	2.5450	1.5292	4.1678	2.7484	1.5251		5.0189	3.4985	2.8127	2.8127	2.1575	2.1575	4.4073	4.4073	1.0976	1.0976	2.1670	2.1670
H7	7.5546	6.2738	1.0923	2.3691	3.7395	5.0189		8.4336	7.7230	7.7230	6.3998	6.3998	1.7765	1.7765	5.1996	5.1996	3.9240	3.9240
H8	1.0944	2.1782	7.4870	6.2387	4.7129	3.4985	8.4336		1.7683	1.7683	2.4998	2.4998	7.5451	7.5451	3.7822	3.7822	4.8953	4.8953
H9	1.0956	2.1768	6.8950	5.4212	4.2305	2.8127	7.7230	1.7683		1.7669	2.5242	3.0776	6.9663	7.1895	3.1374	2.5961	4.7761	4.4361
H10	1.0956	2.1768	6.8950	5.4212	4.2305	2.8127	7.7230	1.7683	1.7669		3.0776	2.5242	7.1895	6.9663	2.5961	3.1374	4.4361	4.7761
H11	2.1582	1.0982	5.3965	4.4519	2.7640	2.1575	6.3998	2.4998	2.5242	3.0776		1.7544	5.2511	5.5419	3.0652	2.5128	3.1133	2.5658
H12	2.1582	1.0982	5.3965	4.4519	2.7640	2.1575	6.3998	2.4998	3.0776	2.5242	1.7544		5.5419	5.2511	2.5128	3.0652	2.5658	3.1133
H13	6.7927	5.3910	1.0936	2.4289	2.9715	4.4073	1.7765	7.5451	6.9663	7.1895	5.2511	5.5419		1.7887	4.9364	4.6072	3.2248	2.6887
H14	6.7927	5.3910	1.0936	2.4289	2.9715	4.4073	1.7765	7.5451	7.1895	6.9663	5.5419	5.2511	1.7887		4.6072	4.9364	2.6887	3.2248
H15	2.7763	2.1607	4.4629	2.9070	2.1535	1.0976	5.1996	3.7822	3.1374	2.5961	3.0652	2.5128	4.9364	4.6072		1.7566	2.5099	3.0681
H16	2.7763	2.1607	4.4629	2.9070	2.1535	1.0976	5.1996	3.7822	2.5961	3.1374	2.5128	3.0652	4.6072	4.9364	1.7566		3.0681	2.5099
H17	4.2141	2.7936	2.9135	2.4073	1.0964	2.1670	3.9240	4.8953	4.7761	4.4361	3.1133	2.5658	3.2248	2.6887	2.5099	3.0681		1.7725
H18	4.2141	2.7936	2.9135	2.4073	1.0964	2.1670	3.9240	4.8953	4.4361	4.7761	2.5658	3.1133	2.6887	3.2248	3.0681	2.5099	1.7725

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	112.819	C1	C2	H11	109.576
C1	C2	H12	109.576	C2	C1	H8	111.385
C2	C1	H9	111.202	C2	C1	H10	111.202
C2	C6	C5	112.551	C2	C6	H15	109.590
C2	C6	H16	109.590	C3	S4	C5	99.879
S4	C3	H7	106.962	S4	C3	H13	111.297
S4	C3	H14	111.297	S4	C5	C6	110.306
S4	C5	H17	108.870	S4	C5	H18	108.870
C5	C6	H15	109.308	C5	C6	H16	109.308
C6	C2	H11	109.307	C6	C2	H12	109.307
C6	C5	H17	110.437	C6	C5	H18	110.437
H7	C3	H13	108.725	H7	C3	H14	108.725
H8	C1	H9	107.690	H8	C1	H10	107.690
H9	C1	H10	107.483	H11	C2	H12	106.029
H13	C3	H14	109.731	H15	C6	H16	106.298
H17	C5	H18	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.444
2	C	-0.230
3	C	-0.454
4	S	-0.120
5	C	-0.249
6	C	-0.225
7	H	0.172
8	H	0.138
9	H	0.140
10	H	0.140
11	H	0.124
12	H	0.124
13	H	0.160
14	H	0.160
15	H	0.139
16	H	0.139
17	H	0.143
18	H	0.143

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

	x	y	z	Total
	-1.175	1.227	0.000	1.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.153	3.118	0.000
y	3.118	-43.682	0.000
z	0.000	0.000	-47.251

Traceless
	x	y	z
x	-1.686	3.118	0.000
y	3.118	3.520	0.000
z	0.000	0.000	-1.834

Polar
3z²-r²	-3.668
x²-y²	-3.470
xy	3.118
xz	0.000
yz	0.000

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

	x	y	z
x	13.036	2.110	0.000
y	2.110	11.414	0.000
z	0.000	0.000	8.990

<r²> (average value of r²) Å²

<r²>	370.099
(<r²>)^1/2	19.238

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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