CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-593.874180
Energy at 298.15K	-593.887261
Nuclear repulsion energy	296.188943

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	2967	11.77
2	A'	3232	2926	54.42
3	A'	3182	2881	48.12
4	A'	3181	2880	42.13
5	A'	3168	2869	31.11
6	A'	3162	2864	15.68
7	A'	3154	2856	24.17
8	A'	1630	1476	2.39
9	A'	1618	1465	0.63
10	A'	1610	1458	0.81
11	A'	1608	1456	0.62
12	A'	1604	1452	9.91
13	A'	1541	1395	1.44
14	A'	1530	1385	3.29
15	A'	1484	1344	9.41
16	A'	1457	1320	5.59
17	A'	1362	1233	25.35
18	A'	1209	1095	1.39
19	A'	1127	1020	1.12
20	A'	1093	989	1.92
21	A'	1056	956	2.59
22	A'	960	869	0.34
23	A'	828	750	4.23
24	A'	777	703	2.49
25	A'	450	407	0.40
26	A'	335	304	0.66
27	A'	254	230	0.00
28	A'	125	113	0.93
29	A"	3263	2955	15.32
30	A"	3237	2931	112.67
31	A"	3227	2922	10.32
32	A"	3202	2900	4.55
33	A"	3178	2878	4.70
34	A"	1616	1464	4.90
35	A"	1590	1439	6.17
36	A"	1439	1303	0.24
37	A"	1413	1280	0.29
38	A"	1335	1208	0.03
39	A"	1166	1056	0.23
40	A"	1053	954	1.69
41	A"	993	900	0.48
42	A"	848	768	0.01
43	A"	785	711	2.67
44	A"	264	239	0.03
45	A"	195	177	0.50
46	A"	139	126	0.03
47	A"	99	90	0.84
48	A"	60	54	0.96

Unscaled Zero Point Vibrational Energy (zpe) 37556.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34007.3 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/6-31G(2df,p)

A	B	C
0.37592	0.03155	0.02991

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.875	-2.086	0.000
C2	-2.197	-0.717	0.000
C3	2.296	2.128	0.000
S4	1.806	0.391	0.000
C5	0.000	0.560	0.000
C6	-0.670	-0.812	0.000
H7	3.378	2.156	0.000
H8	-3.956	-1.988	0.000
H9	-2.593	-2.662	0.878
H10	-2.593	-2.662	-0.878
H11	-2.523	-0.152	0.871
H12	-2.523	-0.152	-0.871
H13	1.933	2.635	0.886
H14	1.933	2.635	-0.886
H15	-0.341	-1.372	-0.872
H16	-0.341	-1.372	0.872
H17	-0.298	1.124	-0.878
H18	-0.298	1.124	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5278	6.6706	5.2958	3.9074	2.5463	7.5562	1.0858	1.0867	1.0867	2.1501	2.1501	6.7961	6.7961	2.7734	2.7734	4.2092	4.2092
C2	1.5278		5.3180	4.1537	2.5413	1.5300	6.2720	2.1698	2.1704	2.1704	1.0884	1.0884	5.3922	5.3922	2.1532	2.1532	2.7870	2.7870
C3	6.6706	5.3180		1.8052	2.7802	4.1765	1.0826	7.4849	6.9009	6.9009	5.4023	5.4023	1.0833	1.0833	4.4683	4.4683	2.9166	2.9166
S4	5.2958	4.1537	1.8052		1.8141	2.7529	2.3639	6.2336	5.4264	5.4264	4.4497	4.4497	2.4163	2.4163	2.9117	2.9117	2.3951	2.3951
C5	3.9074	2.5413	2.7802	1.8141		1.5273	3.7361	4.7053	4.2284	4.2284	2.7631	2.7631	2.9707	2.9707	2.1474	2.1474	1.0853	1.0853
C6	2.5463	1.5300	4.1765	2.7529	1.5273		5.0199	3.4898	2.8092	2.8092	2.1517	2.1517	4.4095	4.4095	1.0875	1.0875	2.1586	2.1586
H7	7.5562	6.2720	1.0826	2.3639	3.7361	5.0199		8.4237	7.7230	7.7230	6.3966	6.3966	1.7617	1.7617	5.2000	5.2000	3.9178	3.9178
H8	1.0858	2.1698	7.4849	6.2336	4.7053	3.4898	8.4237		1.7555	1.7555	2.4858	2.4858	7.5385	7.5385	3.7695	3.7695	4.8821	4.8821
H9	1.0867	2.1704	6.9009	5.4264	4.2284	2.8092	7.7230	1.7555		1.7550	2.5109	3.0599	6.9676	7.1872	3.1304	2.5958	4.7632	4.4279
H10	1.0867	2.1704	6.9009	5.4264	4.2284	2.8092	7.7230	1.7555	1.7550		3.0599	2.5109	7.1872	6.9676	2.5958	3.1304	4.4279	4.7632
H11	2.1501	1.0884	5.4023	4.4497	2.7631	2.1517	6.3966	2.4858	2.5109	3.0599		1.7427	5.2561	5.5420	3.0484	2.5006	3.1051	2.5656
H12	2.1501	1.0884	5.4023	4.4497	2.7631	2.1517	6.3966	2.4858	3.0599	2.5109	1.7427		5.5420	5.2561	2.5006	3.0484	2.5656	3.1051
H13	6.7961	5.3922	1.0833	2.4163	2.9707	4.4095	1.7617	7.5385	6.9676	7.1872	5.2561	5.5420		1.7715	4.9314	4.6075	3.2201	2.6942
H14	6.7961	5.3922	1.0833	2.4163	2.9707	4.4095	1.7617	7.5385	7.1872	6.9676	5.5420	5.2561	1.7715		4.6075	4.9314	2.6942	3.2201
H15	2.7734	2.1532	4.4683	2.9117	2.1474	1.0875	5.2000	3.7695	3.1304	2.5958	3.0484	2.5006	4.9314	4.6075		1.7442	2.4970	3.0492
H16	2.7734	2.1532	4.4683	2.9117	2.1474	1.0875	5.2000	3.7695	2.5958	3.1304	2.5006	3.0484	4.6075	4.9314	1.7442		3.0492	2.4970
H17	4.2092	2.7870	2.9166	2.3951	1.0853	2.1586	3.9178	4.8821	4.7632	4.4279	3.1051	2.5656	3.2201	2.6942	2.4970	3.0492		1.7558
H18	4.2092	2.7870	2.9166	2.3951	1.0853	2.1586	3.9178	4.8821	4.4279	4.7632	2.5656	3.1051	2.6942	3.2201	3.0492	2.4970	1.7558

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	112.760	C1	C2	H11	109.390
C1	C2	H12	109.390	C2	C1	H8	111.111
C2	C1	H9	111.111	C2	C1	H10	111.111
C2	C6	C5	112.450	C2	C6	H15	109.532
C2	C6	H16	109.532	C3	S4	C5	100.377
S4	C3	H7	107.215	S4	C3	H13	111.070
S4	C3	H14	111.070	S4	C5	C6	110.661
S4	C5	H17	108.782	S4	C5	H18	108.782
C5	C6	H15	109.265	C5	C6	H16	109.265
C6	C2	H11	109.365	C6	C2	H12	109.365
C6	C5	H17	110.283	C6	C5	H18	110.283
H7	C3	H13	108.852	H7	C3	H14	108.852
H8	C1	H9	107.820	H8	C1	H10	107.820
H9	C1	H10	107.709	H11	C2	H12	106.368
H13	C3	H14	109.700	H15	C6	H16	106.626
H17	C5	H18	107.984

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.410
2	C	-0.226
3	C	-0.450
4	S	-0.088
5	C	-0.266
6	C	-0.241
7	H	0.168
8	H	0.134
9	H	0.133
10	H	0.133
11	H	0.121
12	H	0.121
13	H	0.155
14	H	0.155
15	H	0.138
16	H	0.138
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
	-1.231	1.299	0.000	1.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.323	3.133	0.000
y	3.133	-44.603	0.000
z	0.000	0.000	-48.078

Traceless
	x	y	z
x	-1.982	3.133	0.000
y	3.133	3.598	0.000
z	0.000	0.000	-1.615

Polar
3z²-r²	-3.231
x²-y²	-3.720
xy	3.133
xz	0.000
yz	0.000

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

	x	y	z
x	12.321	1.875	0.000
y	1.875	10.879	0.000
z	0.000	0.000	8.721

<r²> (average value of r²) Å²

<r²>	370.897
(<r²>)^1/2	19.259

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

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

States and conformations

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