CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-595.529618
Energy at 298.15K
HF Energy	-595.261408
Nuclear repulsion energy	295.156517

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3024	8.41
2	A'	3153	2992	37.00
3	A'	3086	2928	27.00
4	A'	3078	2920	71.24
5	A'	3076	2918	29.68
6	A'	3069	2911	0.82
7	A'	3062	2905	8.62
8	A'	1562	1482	3.23
9	A'	1549	1470	1.04
10	A'	1540	1461	0.44
11	A'	1538	1459	1.76
12	A'	1533	1454	13.01
13	A'	1461	1386	1.64
14	A'	1437	1364	3.51
15	A'	1415	1343	7.01
16	A'	1375	1304	6.40
17	A'	1288	1222	19.70
18	A'	1151	1092	2.40
19	A'	1090	1034	1.02
20	A'	1053	999	1.69
21	A'	1010	958	6.13
22	A'	922	875	0.88
23	A'	782	742	2.05
24	A'	736	699	1.87
25	A'	427	405	0.54
26	A'	319	303	0.60
27	A'	240	228	0.00
28	A'	118	112	0.96
29	A"	3168	3005	12.82
30	A"	3151	2989	61.14
31	A"	3131	2971	39.86
32	A"	3110	2951	1.74
33	A"	3093	2935	4.32
34	A"	1551	1471	6.29
35	A"	1519	1441	8.32
36	A"	1363	1293	0.27
37	A"	1339	1271	0.34
38	A"	1265	1200	0.11
39	A"	1111	1054	0.63
40	A"	1010	958	3.98
41	A"	951	902	0.82
42	A"	814	773	0.03
43	A"	756	717	3.89
44	A"	254	241	0.02
45	A"	181	172	0.48
46	A"	130	124	0.02
47	A"	95	90	0.76
48	A"	54	51	0.82

Unscaled Zero Point Vibrational Energy (zpe) 36151.1 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 34296.5 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.36688	0.03152	0.02984

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.878	-2.083	0.000
C2	-2.198	-0.713	0.000
C3	2.284	2.136	0.000
S4	1.816	0.381	0.000
C5	0.000	0.560	0.000
C6	-0.670	-0.813	0.000
H7	3.375	2.179	0.000
H8	-3.967	-1.985	0.000
H9	-2.593	-2.662	0.884
H10	-2.593	-2.662	-0.884
H11	-2.524	-0.142	0.878
H12	-2.524	-0.142	-0.878
H13	1.915	2.647	0.892
H14	1.915	2.647	-0.892
H15	-0.341	-1.378	-0.880
H16	-0.341	-1.378	0.880
H17	-0.306	1.127	-0.886
H18	-0.306	1.127	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		1.5297	6.6667	5.3013	3.9072	2.5466	7.5664	1.0938	1.0944	1.0944	2.1595	2.1595	6.7923	6.7923	2.7761	2.7761	4.2076	4.2076
C2	1.5297		5.3109	4.1606	2.5399	1.5315	6.2780	2.1791	2.1769	2.1769	1.0967	1.0967	5.3849	5.3849	2.1605	2.1605	2.7839	2.7839
C3	6.6667	5.3109		1.8161	2.7752	4.1745	1.0913	7.4874	6.8987	6.8987	5.3925	5.3925	1.0928	1.0928	4.4738	4.4738	2.9172	2.9172
S4	5.3013	4.1606	1.8161		1.8249	2.7583	2.3788	6.2486	5.4300	5.4300	4.4588	4.4588	2.4372	2.4372	2.9192	2.9192	2.4172	2.4172
C5	3.9072	2.5399	2.7752	1.8249		1.5281	3.7427	4.7132	4.2294	4.2294	2.7630	2.7630	2.9695	2.9695	2.1557	2.1557	1.0953	1.0953
C6	2.5466	1.5315	4.1745	2.7583	1.5281		5.0310	3.4990	2.8102	2.8102	2.1584	2.1584	4.4104	4.4104	1.0961	1.0961	2.1640	2.1640
H7	7.5664	6.2780	1.0913	2.3788	3.7427	5.0310		8.4401	7.7348	7.7348	6.3991	6.3991	1.7742	1.7742	5.2181	5.2181	3.9287	3.9287
H8	1.0938	2.1791	7.4874	6.2486	4.7132	3.4990	8.4401		1.7686	1.7686	2.5001	2.5001	7.5396	7.5396	3.7806	3.7806	4.8863	4.8863
H9	1.0944	2.1769	6.8987	5.4300	4.2294	2.8102	7.7348	1.7686		1.7677	2.5211	3.0759	6.9648	7.1877	3.1355	2.5926	4.7669	4.4262
H10	1.0944	2.1769	6.8987	5.4300	4.2294	2.8102	7.7348	1.7686	1.7677		3.0759	2.5211	7.1877	6.9648	2.5926	3.1355	4.4262	4.7669
H11	2.1595	1.0967	5.3925	4.4588	2.7630	2.1584	6.3991	2.5001	2.5211	3.0759		1.7566	5.2421	5.5331	3.0635	2.5089	3.1054	2.5557
H12	2.1595	1.0967	5.3925	4.4588	2.7630	2.1584	6.3991	2.5001	3.0759	2.5211	1.7566		5.5331	5.2421	2.5089	3.0635	2.5557	3.1054
H13	6.7923	5.3849	1.0928	2.4372	2.9695	4.4104	1.7742	7.5396	6.9648	7.1877	5.2421	5.5331		1.7848	4.9428	4.6142	3.2252	2.6907
H14	6.7923	5.3849	1.0928	2.4372	2.9695	4.4104	1.7742	7.5396	7.1877	6.9648	5.5331	5.2421	1.7848		4.6142	4.9428	2.6907	3.2252
H15	2.7761	2.1605	4.4738	2.9192	2.1557	1.0961	5.2181	3.7806	3.1355	2.5926	3.0635	2.5089	4.9428	4.6142		1.7592	2.5057	3.0652
H16	2.7761	2.1605	4.4738	2.9192	2.1557	1.0961	5.2181	3.7806	2.5926	3.1355	2.5089	3.0635	4.6142	4.9428	1.7592		3.0652	2.5057
H17	4.2076	2.7839	2.9172	2.4172	1.0953	2.1640	3.9287	4.8863	4.7669	4.4262	3.1054	2.5557	3.2252	2.6907	2.5057	3.0652		1.7717
H18	4.2076	2.7839	2.9172	2.4172	1.0953	2.1640	3.9287	4.8863	4.4262	4.7669	2.5557	3.1054	2.6907	3.2252	3.0652	2.5057	1.7717

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	112.591	C1	C2	H11	109.512
C1	C2	H12	109.512	C2	C1	H8	111.232
C2	C1	H9	111.024	C2	C1	H10	111.024
C2	C6	C5	112.226	C2	C6	H15	109.502
C2	C6	H16	109.502	C3	S4	C5	99.315
S4	C3	H7	107.161	S4	C3	H13	111.390
S4	C3	H14	111.390	S4	C5	C6	110.387
S4	C5	H17	109.169	S4	C5	H18	109.169
C5	C6	H15	109.360	C5	C6	H16	109.360
C6	C2	H11	109.305	C6	C2	H12	109.305
C6	C5	H17	110.058	C6	C5	H18	110.058
H7	C3	H13	108.651	H7	C3	H14	108.651
H8	C1	H9	107.843	H8	C1	H10	107.843
H9	C1	H10	107.719	H11	C2	H12	106.426
H13	C3	H14	109.497	H15	C6	H16	106.738
H17	C5	H18	107.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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