CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-594.724839
Energy at 298.15K	-594.737650
HF Energy	-593.895803
Nuclear repulsion energy	296.341835

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3030	7.58
2	A'	3164	3007	31.82
3	A'	3080	2927	10.04
4	A'	3078	2925	89.80
5	A'	3074	2921	20.84
6	A'	3068	2916	4.02
7	A'	3067	2914	11.34
8	A'	1548	1471	9.10
9	A'	1535	1459	1.55
10	A'	1527	1451	0.13
11	A'	1525	1449	6.22
12	A'	1517	1441	8.39
13	A'	1448	1376	5.20
14	A'	1429	1358	2.67
15	A'	1417	1347	3.65
16	A'	1370	1302	10.50
17	A'	1288	1224	9.92
18	A'	1149	1092	3.49
19	A'	1106	1051	1.07
20	A'	1065	1012	1.07
21	A'	1017	966	8.25
22	A'	923	878	1.49
23	A'	807	767	1.05
24	A'	758	720	1.88
25	A'	431	410	0.54
26	A'	325	309	0.48
27	A'	244	232	0.01
28	A'	119	113	0.92
29	A"	3174	3016	10.19
30	A"	3163	3006	52.96
31	A"	3142	2986	37.60
32	A"	3122	2967	0.00
33	A"	3110	2956	3.13
34	A"	1540	1464	10.02
35	A"	1506	1431	11.12
36	A"	1363	1295	0.33
37	A"	1341	1274	0.69
38	A"	1262	1200	0.36
39	A"	1119	1063	2.63
40	A"	1018	967	7.69
41	A"	952	905	1.32
42	A"	815	774	0.33
43	A"	750	712	5.04
44	A"	253	240	0.05
45	A"	178	169	0.50
46	A"	127	121	0.04
47	A"	95	91	0.56
48	A"	51	48	0.95

Unscaled Zero Point Vibrational Energy (zpe) 36173.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34375.2 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 MP2/6-311G*

A	B	C
0.36660	0.03188	0.03015

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.846	-2.090	0.000
C2	-2.181	-0.716	0.000
C3	2.242	2.138	0.000
S4	1.806	0.384	0.000
C5	0.000	0.564	0.000
C6	-0.656	-0.809	0.000
H7	3.331	2.194	0.000
H8	-3.936	-2.003	0.000
H9	-2.555	-2.666	0.883
H10	-2.555	-2.666	-0.883
H11	-2.508	-0.148	0.879
H12	-2.508	-0.148	-0.879
H13	1.865	2.638	0.893
H14	1.865	2.638	-0.893
H15	-0.325	-1.372	-0.881
H16	-0.325	-1.372	0.881
H17	-0.303	1.127	-0.889
H18	-0.303	1.127	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5266	6.6156	5.2692	3.8917	2.5368	7.5177	1.0930	1.0936	1.0936	2.1583	2.1583	6.7337	6.7337	2.7651	2.7651	4.1964	4.1964
C2	1.5266		5.2638	4.1359	2.5287	1.5271	6.2331	2.1763	2.1726	2.1726	1.0965	1.0965	5.3303	5.3303	2.1558	2.1558	2.7776	2.7776
C3	6.6156	5.2638		1.8074	2.7394	4.1337	1.0903	7.4373	6.8461	6.8461	5.3441	5.3441	1.0911	1.0911	4.4367	4.4367	2.8792	2.8792
S4	5.2692	4.1359	1.8074		1.8153	2.7364	2.3673	6.2183	5.3947	5.3947	4.4346	4.4346	2.4255	2.4255	2.8985	2.8985	2.4067	2.4067
C5	3.8917	2.5287	2.7394	1.8153		1.5222	3.7087	4.6989	4.2120	4.2120	2.7510	2.7510	2.9283	2.9283	2.1515	2.1515	1.0952	1.0952
C6	2.5368	1.5271	4.1337	2.7364	1.5222		4.9923	3.4898	2.7986	2.7986	2.1533	2.1533	4.3631	4.3631	1.0963	1.0963	2.1600	2.1600
H7	7.5177	6.2331	1.0903	2.3673	3.7087	4.9923		8.3920	7.6845	7.6845	6.3523	6.3523	1.7734	1.7734	5.1830	5.1830	3.8905	3.8905
H8	1.0930	2.1763	7.4373	6.2183	4.6989	3.4898	8.3920		1.7674	1.7674	2.5005	2.5005	7.4820	7.4820	3.7694	3.7694	4.8772	4.8772
H9	1.0936	2.1726	6.8461	5.3947	4.2120	2.7986	7.6845	1.7674		1.7669	2.5176	3.0732	6.9038	7.1287	3.1241	2.5782	4.7540	4.4110
H10	1.0936	2.1726	6.8461	5.3947	4.2120	2.7986	7.6845	1.7674	1.7669		3.0732	2.5176	7.1287	6.9038	2.5782	3.1241	4.4110	4.7540
H11	2.1583	1.0965	5.3441	4.4346	2.7510	2.1533	6.3523	2.5005	2.5176	3.0732		1.7580	5.1845	5.4790	3.0588	2.5017	3.1008	2.5471
H12	2.1583	1.0965	5.3441	4.4346	2.7510	2.1533	6.3523	2.5005	3.0732	2.5176	1.7580		5.4790	5.1845	2.5017	3.0588	2.5471	3.1008
H13	6.7337	5.3303	1.0911	2.4255	2.9283	4.3631	1.7734	7.4820	6.9038	7.1287	5.1845	5.4790		1.7861	4.9010	4.5687	3.1870	2.6420
H14	6.7337	5.3303	1.0911	2.4255	2.9283	4.3631	1.7734	7.4820	7.1287	6.9038	5.4790	5.1845	1.7861		4.5687	4.9010	2.6420	3.1870
H15	2.7651	2.1558	4.4367	2.8985	2.1515	1.0963	5.1830	3.7694	3.1241	2.5782	3.0588	2.5017	4.9010	4.5687		1.7619	2.4988	3.0624
H16	2.7651	2.1558	4.4367	2.8985	2.1515	1.0963	5.1830	3.7694	2.5782	3.1241	2.5017	3.0588	4.5687	4.9010	1.7619		3.0624	2.4988
H17	4.1964	2.7776	2.8792	2.4067	1.0952	2.1600	3.8905	4.8772	4.7540	4.4110	3.1008	2.5471	3.1870	2.6420	2.4988	3.0624		1.7787
H18	4.1964	2.7776	2.8792	2.4067	1.0952	2.1600	3.8905	4.8772	4.4110	4.7540	2.5471	3.1008	2.6420	3.1870	3.0624	2.4988	1.7787

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	112.352	C1	C2	H11	109.647
C1	C2	H12	109.647	C2	C1	H8	111.282
C2	C1	H9	110.951	C2	C1	H10	110.951
C2	C6	C5	112.050	C2	C6	H15	109.425
C2	C6	H16	109.425	C3	S4	C5	98.252
S4	C3	H7	106.946	S4	C3	H13	111.190
S4	C3	H14	111.190	S4	C5	C6	109.837
S4	C5	H17	109.039	S4	C5	H18	109.039
C5	C6	H15	109.430	C5	C6	H16	109.430
C6	C2	H11	109.223	C6	C2	H12	109.223
C6	C5	H17	110.154	C6	C5	H18	110.154
H7	C3	H13	108.775	H7	C3	H14	108.775
H8	C1	H9	107.864	H8	C1	H10	107.864
H9	C1	H10	107.777	H11	C2	H12	106.580
H13	C3	H14	109.864	H15	C6	H16	106.946
H17	C5	H18	108.587

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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