CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.069410
Energy at 298.15K	-596.082068
HF Energy	-596.069410
Nuclear repulsion energy	294.986319

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3023	7.26
2	A'	3086	2986	38.51
3	A'	3032	2934	27.22
4	A'	3025	2927	90.91
5	A'	3022	2924	21.69
6	A'	3015	2917	0.74
7	A'	3007	2909	8.01
8	A'	1513	1464	6.44
9	A'	1500	1451	1.02
10	A'	1490	1442	0.54
11	A'	1485	1437	0.29
12	A'	1481	1433	11.19
13	A'	1416	1370	1.47
14	A'	1392	1347	2.88
15	A'	1356	1312	3.39
16	A'	1337	1293	4.16
17	A'	1250	1210	17.41
18	A'	1123	1086	1.76
19	A'	1057	1023	1.05
20	A'	1022	989	0.83
21	A'	976	944	3.47
22	A'	899	870	0.60
23	A'	753	729	2.42
24	A'	706	683	1.65
25	A'	420	407	0.48
26	A'	311	301	0.50
27	A'	234	227	0.00
28	A'	115	111	0.82
29	A"	3102	3001	9.01
30	A"	3081	2981	71.59
31	A"	3069	2969	21.79
32	A"	3046	2947	3.11
33	A"	3026	2928	2.96
34	A"	1500	1451	6.98
35	A"	1470	1422	6.98
36	A"	1335	1291	0.37
37	A"	1307	1265	0.22
38	A"	1231	1191	0.10
39	A"	1075	1040	0.31
40	A"	973	942	2.32
41	A"	926	896	0.57
42	A"	796	770	0.01
43	A"	739	715	3.69
44	A"	241	234	0.02
45	A"	177	171	0.43
46	A"	128	124	0.02
47	A"	87	84	0.67
48	A"	56	54	0.74

Unscaled Zero Point Vibrational Energy (zpe) 35256.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34110.1 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 B3LYP/aug-cc-pVTZ

A	B	C
0.36990	0.03138	0.02972

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.901	-2.058	0.000
C2	-2.210	-0.696	0.000
C3	2.319	2.116	0.000
S4	1.821	0.366	0.000
C5	0.000	0.560	0.000
C6	-0.683	-0.804	0.000
H7	3.406	2.138	0.000
H8	-3.987	-1.952	0.000
H9	-2.624	-2.641	0.881
H10	-2.624	-2.641	-0.881
H11	-2.532	-0.124	0.875
H12	-2.532	-0.124	-0.875
H13	1.956	2.627	0.891
H14	1.956	2.627	-0.891
H15	-0.358	-1.371	-0.876
H16	-0.358	-1.371	0.876
H17	-0.289	1.132	-0.884
H18	-0.289	1.132	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5273	6.6839	5.3079	3.9080	2.5482	7.5759	1.0907	1.0918	1.0918	2.1549	2.1549	6.8068	6.8068	2.7761	2.7761	4.2175	4.2175
C2	1.5273		5.3310	4.1683	2.5421	1.5304	6.2910	2.1759	2.1745	2.1745	1.0940	1.0940	5.4027	5.4027	2.1568	2.1568	2.7958	2.7958
C3	6.6839	5.3310		1.8196	2.7925	4.1878	1.0881	7.5041	6.9166	6.9166	5.4140	5.4140	1.0893	1.0893	4.4829	4.4829	2.9236	2.9236
S4	5.3079	4.1683	1.8196		1.8309	2.7637	2.3776	6.2531	5.4384	5.4384	4.4664	4.4664	2.4336	2.4336	2.9212	2.9212	2.4118	2.4118
C5	3.9080	2.5421	2.7925	1.8309		1.5252	3.7541	4.7123	4.2318	4.2318	2.7646	2.7646	2.9816	2.9816	2.1507	2.1507	1.0918	1.0918
C6	2.5482	1.5304	4.1878	2.7637	1.5252		5.0376	3.4974	2.8141	2.8141	2.1550	2.1550	4.4187	4.4187	1.0934	1.0934	2.1644	2.1644
H7	7.5759	6.2910	1.0881	2.3776	3.7541	5.0376		8.4491	7.7447	7.7447	6.4143	6.4143	1.7716	1.7716	5.2205	5.2205	3.9301	3.9301
H8	1.0907	2.1759	7.5041	6.2531	4.7123	3.4974	8.4491		1.7625	1.7625	2.4950	2.4950	7.5547	7.5547	3.7778	3.7778	4.8961	4.8961
H9	1.0918	2.1745	6.9166	5.4384	4.2318	2.8141	7.7447	1.7625		1.7617	2.5186	3.0702	6.9802	7.2016	3.1359	2.5975	4.7756	4.4376
H10	1.0918	2.1745	6.9166	5.4384	4.2318	2.8141	7.7447	1.7625	1.7617		3.0702	2.5186	7.2016	6.9802	2.5975	3.1359	4.4376	4.7756
H11	2.1549	1.0940	5.4140	4.4664	2.7646	2.1550	6.4143	2.4950	2.5186	3.0702		1.7498	5.2634	5.5517	3.0572	2.5061	3.1149	2.5710
H12	2.1549	1.0940	5.4140	4.4664	2.7646	2.1550	6.4143	2.4950	3.0702	2.5186	1.7498		5.5517	5.2634	2.5061	3.0572	2.5710	3.1149
H13	6.8068	5.4027	1.0893	2.4336	2.9816	4.4187	1.7716	7.5547	6.9802	7.2016	5.2634	5.5517		1.7824	4.9458	4.6193	3.2280	2.6962
H14	6.8068	5.4027	1.0893	2.4336	2.9816	4.4187	1.7716	7.5547	7.2016	6.9802	5.5517	5.2634	1.7824		4.6193	4.9458	2.6962	3.2280
H15	2.7761	2.1568	4.4829	2.9212	2.1507	1.0934	5.2205	3.7778	3.1359	2.5975	3.0572	2.5061	4.9458	4.6193		1.7521	2.5047	3.0611
H16	2.7761	2.1568	4.4829	2.9212	2.1507	1.0934	5.2205	3.7778	2.5975	3.1359	2.5061	3.0572	4.6193	4.9458	1.7521		3.0611	2.5047
H17	4.2175	2.7958	2.9236	2.4118	1.0918	2.1644	3.9301	4.8961	4.7756	4.4376	3.1149	2.5710	3.2280	2.6962	2.5047	3.0611		1.7674
H18	4.2175	2.7958	2.9236	2.4118	1.0918	2.1644	3.9301	4.8961	4.4376	4.7756	2.5710	3.1149	2.6962	3.2280	3.0611	2.5047	1.7674

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	112.896	C1	C2	H11	109.478
C1	C2	H12	109.478	C2	C1	H8	111.333
C2	C1	H9	111.161	C2	C1	H10	111.161
C2	C6	C5	112.601	C2	C6	H15	109.453
C2	C6	H16	109.453	C3	S4	C5	99.811
S4	C3	H7	107.008	S4	C3	H13	111.064
S4	C3	H14	111.064	S4	C5	C6	110.543
S4	C5	H17	108.567	S4	C5	H18	108.567
C5	C6	H15	109.328	C5	C6	H16	109.328
C6	C2	H11	109.277	C6	C2	H12	109.277
C6	C5	H17	110.503	C6	C5	H18	110.503
H7	C3	H13	108.908	H7	C3	H14	108.908
H8	C1	H9	107.716	H8	C1	H10	107.716
H9	C1	H10	107.574	H11	C2	H12	106.216
H13	C3	H14	109.802	H15	C6	H16	106.492
H17	C5	H18	108.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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