CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

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

	hartrees
Energy at 0K	-595.528372
Energy at 298.15K
HF Energy	-595.258251
Nuclear repulsion energy	315.195427

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	3171	3008	22.25
2	A	3169	3007	31.14
3	A	3163	3001	25.50
4	A	3154	2992	33.25
5	A	3149	2987	54.53
6	A	3142	2981	0.35
7	A	3086	2928	32.56
8	A	3084	2925	19.75
9	A	3078	2920	16.26
10	A	3074	2917	13.24
11	A	3058	2901	4.73
12	A	2731	2591	25.44
13	A	1569	1489	2.96
14	A	1555	1475	5.09
15	A	1552	1473	16.80
16	A	1542	1463	2.50
17	A	1540	1461	3.18
18	A	1535	1456	1.21
19	A	1471	1395	4.88
20	A	1459	1384	7.32
21	A	1449	1375	2.65
22	A	1419	1346	0.78
23	A	1386	1315	0.51
24	A	1356	1286	4.54
25	A	1292	1226	31.78
26	A	1226	1163	2.79
27	A	1209	1147	7.57
28	A	1178	1117	0.76
29	A	1112	1055	1.87
30	A	1065	1010	8.59
31	A	1010	958	2.21
32	A	991	940	0.35
33	A	955	906	0.90
34	A	944	895	1.99
35	A	919	871	4.10
36	A	806	764	2.63
37	A	702	666	2.69
38	A	485	460	0.44
39	A	413	392	0.58
40	A	380	360	0.15
41	A	372	353	0.35
42	A	340	323	1.30
43	A	260	246	1.62
44	A	243	230	3.23
45	A	234	222	0.23
46	A	204	193	4.99
47	A	187	177	12.77
48	A	64	60	1.58

Unscaled Zero Point Vibrational Energy (zpe) 35739.3 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 33905.8 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
0.12264	0.07050	0.04784

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	-1.651	0.118
H2	-2.079	-2.048	-0.357
H3	-0.343	-2.302	-0.151
H4	-1.314	-1.713	1.202
C5	0.545	1.871	-0.036
H6	-0.273	2.510	0.307
H7	1.466	2.248	0.416
H8	0.636	1.971	-1.121
S9	1.768	-0.621	-0.101
H10	2.689	0.209	0.420
C11	0.298	0.415	0.354
H12	0.176	0.342	1.440
C13	-0.947	-0.199	-0.315
H14	-0.778	-0.181	-1.400
C15	-2.200	0.631	-0.011
H16	-2.360	0.716	1.070
H17	-2.146	1.639	-0.427
H18	-3.082	0.146	-0.438

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0938	1.0919	1.0954	3.9229	4.2627	4.7193	4.2352	3.1278	4.3003	2.5499	2.7480	1.5328	2.1499	2.5043	2.8124	3.4728	2.6769
H2	1.0938		1.7666	1.7691	4.7268	4.9481	5.6227	4.9096	4.1113	5.3315	3.4964	3.7453	2.1689	2.5030	2.7045	3.1237	3.6887	2.4138
H3	1.0919	1.7666		1.7672	4.2676	4.8348	4.9287	4.4895	2.6990	3.9774	2.8374	3.1292	2.1946	2.4994	3.4748	3.8302	4.3429	3.6849
H4	1.0954	1.7691	1.7672		4.2228	4.4412	4.9021	4.7720	3.5203	4.5086	2.8018	2.5496	2.1752	3.0670	2.7843	2.6480	3.8188	3.0450
C5	3.9229	4.7268	4.2676	4.2228		1.0931	1.0933	1.0934	2.7768	2.7506	1.5265	2.1567	2.5658	2.7961	3.0118	3.3156	2.7282	4.0360
H6	4.2627	4.9481	4.8348	4.4412	1.0931		1.7613	1.7764	3.7601	3.7521	2.1718	2.4874	2.8601	3.2269	2.7106	2.8564	2.1920	3.7469
H7	4.7193	5.6227	4.9287	4.9021	1.0933	1.7613		1.7692	2.9308	2.3775	2.1734	2.5182	3.5125	3.7724	4.0290	4.1722	3.7578	5.0821
H8	4.2352	4.9096	4.4895	4.7720	1.0934	1.7764	1.7692		3.0070	3.1134	2.1699	3.0698	2.8035	2.5897	3.3271	3.9179	2.8859	4.1974
S9	3.1278	4.1113	2.6990	3.5203	2.7768	3.7601	2.9308	3.0070		1.3442	1.8555	2.4159	2.7560	2.8920	4.1624	4.4947	4.5316	4.9222
H10	4.3003	5.3315	3.9774	4.5086	2.7506	3.7521	2.3775	3.1134	1.3442		2.4003	2.7148	3.7310	3.9343	4.9258	5.1154	5.1119	5.8343
C11	2.5499	3.4964	2.8374	2.8018	1.5265	2.1718	2.1734	2.1699	1.8555	2.4003		1.0954	1.5407	2.1421	2.5339	2.7692	2.8422	3.4821
H12	2.7480	3.7453	3.1292	2.5496	2.1567	2.4874	2.5182	3.0698	2.4159	2.7148	1.0954		2.1524	3.0410	2.7990	2.5902	3.2492	3.7658
C13	1.5328	2.1689	2.1946	2.1752	2.5658	2.8601	3.5125	2.8035	2.7560	3.7310	1.5407	2.1524		1.0980	1.5339	2.1801	2.1973	2.1665
H14	2.1499	2.5030	2.4994	3.0670	2.7961	3.2269	3.7724	2.5897	2.8920	3.9343	2.1421	3.0410	1.0980		2.1478	3.0673	2.4764	2.5181
C15	2.5043	2.7045	3.4748	2.7843	3.0118	2.7106	4.0290	3.3271	4.1624	4.9258	2.5339	2.7990	1.5339	2.1478		1.0957	1.0918	1.0936
H16	2.8124	3.1237	3.8302	2.6480	3.3156	2.8564	4.1722	3.9179	4.4947	5.1154	2.7692	2.5902	2.1801	3.0673	1.0957		1.7714	1.7667
H17	3.4728	3.6887	4.3429	3.8188	2.7282	2.1920	3.7578	2.8859	4.5316	5.1119	2.8422	3.2492	2.1973	2.4764	1.0918	1.7714		1.7628
H18	2.6769	2.4138	3.6849	3.0450	4.0360	3.7469	5.0821	4.1974	4.9222	5.8343	3.4821	3.7658	2.1665	2.5181	1.0936	1.7667	1.7628

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.125	C1	C13	H14	108.483
C1	C13	C15	109.498	H2	C1	H3	107.852
H2	C1	H4	107.826	H2	C1	C13	110.214
H3	C1	H4	107.792	H3	C1	C13	112.383
H4	C1	C13	110.612	C5	C11	S9	110.000
C5	C11	H12	109.587	C5	C11	C13	113.551
H6	C5	H7	107.333	H6	C5	H8	108.672
H6	C5	C11	110.915	H7	C5	H8	108.015
H7	C5	C11	111.036	H8	C5	C11	110.745
S9	C11	H12	107.073	S9	C11	C13	108.125
H10	S9	C11	95.886	C11	C13	H14	107.357
C11	C13	C15	111.003	H12	C11	C13	108.284
C13	C15	H16	110.907	C13	C15	H17	112.525
C13	C15	H18	109.950	H14	C13	C15	108.247
H16	C15	H17	108.147	H16	C15	H18	107.599
H17	C15	H18	107.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

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 (2-Butanethiol, 3-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)