CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.938268
Energy at 298.15K	-594.951102
HF Energy	-593.895835
Nuclear repulsion energy	296.614772

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3022	7.37
2	A'	3168	3000	31.35
3	A'	3083	2920	8.56
4	A'	3081	2918	89.85
5	A'	3077	2914	20.44
6	A'	3071	2909	3.53
7	A'	3069	2907	12.60
8	A'	1549	1467	9.40
9	A'	1536	1455	1.60
10	A'	1528	1447	0.16
11	A'	1526	1445	6.15
12	A'	1517	1437	8.49
13	A'	1450	1373	5.46
14	A'	1431	1355	2.96
15	A'	1419	1344	3.18
16	A'	1372	1299	10.55
17	A'	1290	1222	9.52
18	A'	1152	1091	3.58
19	A'	1109	1051	1.05
20	A'	1068	1011	0.98
21	A'	1018	964	8.57
22	A'	926	877	1.54
23	A'	809	767	0.99
24	A'	758	718	1.82
25	A'	432	410	0.54
26	A'	326	308	0.47
27	A'	245	232	0.01
28	A'	120	113	0.92
29	A"	3176	3008	9.89
30	A"	3167	2999	52.02
31	A"	3145	2978	37.29
32	A"	3125	2959	0.03
33	A"	3113	2949	3.13
34	A"	1541	1460	10.18
35	A"	1507	1427	11.28
36	A"	1364	1292	0.33
37	A"	1342	1271	0.69
38	A"	1263	1197	0.37
39	A"	1121	1061	2.62
40	A"	1019	965	7.88
41	A"	953	903	1.34
42	A"	816	773	0.34
43	A"	751	711	5.15
44	A"	254	241	0.05
45	A"	180	171	0.49
46	A"	129	122	0.04
47	A"	96	91	0.58
48	A"	53	50	0.94

Unscaled Zero Point Vibrational Energy (zpe) 36215.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34300.0 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=FULL/6-311G*

A	B	C
0.36711	0.03195	0.03022

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.830	-2.117	0.000
C2	-2.176	-0.738	0.000
C3	2.225	2.159	0.000
S4	1.804	0.404	0.000
C5	0.000	0.560	0.000
C6	-0.651	-0.818	0.000
H7	3.312	2.236	0.000
H8	-3.920	-2.041	0.000
H9	-2.534	-2.689	0.883
H10	-2.534	-2.689	-0.883
H11	-2.507	-0.173	0.878
H12	-2.507	-0.173	-0.878
H13	1.842	2.658	0.892
H14	1.842	2.658	-0.892
H15	-0.316	-1.379	-0.880
H16	-0.316	-1.379	0.880
H17	-0.314	1.119	-0.888
H18	-0.314	1.119	0.888

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	6.6206	5.2748	3.8952	2.5373	7.5285	1.0926	1.0932	1.0932	2.1574	2.1574	6.7397	6.7397	2.7641	2.7641	4.1940	4.1940
C2	1.5260		5.2683	4.1397	2.5332	1.5270	6.2421	2.1777	2.1712	2.1712	1.0960	1.0960	5.3359	5.3359	2.1545	2.1545	2.7755	2.7755
C3	6.6206	5.2683		1.8052	2.7399	4.1386	1.0903	7.4433	6.8506	6.8506	5.3478	5.3478	1.0911	1.0911	4.4434	4.4434	2.8832	2.8832
S4	5.2748	4.1397	1.8052		1.8103	2.7413	2.3739	6.2242	5.4002	5.4002	4.4370	4.4370	2.4247	2.4247	2.9058	2.9058	2.4047	2.4047
C5	3.8952	2.5332	2.7399	1.8103		1.5233	3.7125	4.7046	4.2138	4.2138	2.7557	2.7557	2.9313	2.9313	2.1519	2.1519	1.0951	1.0951
C6	2.5373	1.5270	4.1386	2.7413	1.5233		5.0032	3.4911	2.7982	2.7982	2.1528	2.1528	4.3693	4.3693	1.0959	1.0959	2.1569	2.1569
H7	7.5285	6.2421	1.0903	2.3739	3.7125	5.0032		8.4029	7.6956	7.6956	6.3594	6.3594	1.7703	1.7703	5.1969	5.1969	3.8966	3.8966
H8	1.0926	2.1777	7.4433	6.2242	4.7046	3.4911	8.4029		1.7663	1.7663	2.5020	2.5020	7.4890	7.4890	3.7688	3.7688	4.8768	4.8768
H9	1.0932	2.1712	6.8506	5.4002	4.2138	2.7982	7.6956	1.7663		1.7661	2.5164	3.0716	6.9098	7.1341	3.1220	2.5764	4.7505	4.4081
H10	1.0932	2.1712	6.8506	5.4002	4.2138	2.7982	7.6956	1.7663	1.7661		3.0716	2.5164	7.1341	6.9098	2.5764	3.1220	4.4081	4.7505
H11	2.1574	1.0960	5.3478	4.4370	2.7557	2.1528	6.3594	2.5020	2.5164	3.0716		1.7567	5.1895	5.4831	3.0572	2.5009	3.0983	2.5456
H12	2.1574	1.0960	5.3478	4.4370	2.7557	2.1528	6.3594	2.5020	3.0716	2.5164	1.7567		5.4831	5.1895	2.5009	3.0572	2.5456	3.0983
H13	6.7397	5.3359	1.0911	2.4247	2.9313	4.3693	1.7703	7.4890	6.9098	7.1341	5.1895	5.4831		1.7835	4.9083	4.5773	3.1911	2.6489
H14	6.7397	5.3359	1.0911	2.4247	2.9313	4.3693	1.7703	7.4890	7.1341	6.9098	5.4831	5.1895	1.7835		4.5773	4.9083	2.6489	3.1911
H15	2.7641	2.1545	4.4434	2.9058	2.1519	1.0959	5.1969	3.7688	3.1220	2.5764	3.0572	2.5009	4.9083	4.5773		1.7603	2.4973	3.0598
H16	2.7641	2.1545	4.4434	2.9058	2.1519	1.0959	5.1969	3.7688	2.5764	3.1220	2.5009	3.0572	4.5773	4.9083	1.7603		3.0598	2.4973
H17	4.1940	2.7755	2.8832	2.4047	1.0951	2.1569	3.8966	4.8768	4.7505	4.4081	3.0983	2.5456	3.1911	2.6489	2.4973	3.0598		1.7756
H18	4.1940	2.7755	2.8832	2.4047	1.0951	2.1569	3.8966	4.8768	4.4081	4.7505	2.5456	3.0983	2.6489	3.1911	3.0598	2.4973	1.7756

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	112.420	C1	C2	H11	109.643
C1	C2	H12	109.643	C2	C1	H8	111.459
C2	C1	H9	110.908	C2	C1	H10	110.908
C2	C6	C5	112.299	C2	C6	H15	109.357
C2	C6	H16	109.357	C3	S4	C5	98.545
S4	C3	H7	107.562	S4	C3	H13	111.284
S4	C3	H14	111.284	S4	C5	C6	110.343
S4	C5	H17	109.228	S4	C5	H18	109.228
C5	C6	H15	109.407	C5	C6	H16	109.407
C6	C2	H11	109.214	C6	C2	H12	109.214
C6	C5	H17	109.843	C6	C5	H18	109.843
H7	C3	H13	108.489	H7	C3	H14	108.489
H8	C1	H9	107.823	H8	C1	H10	107.823
H9	C1	H10	107.763	H11	C2	H12	106.531
H13	C3	H14	109.630	H15	C6	H16	106.865
H17	C5	H18	108.320

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=FULL/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=FULL/6-311G*

States and conformations

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