CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-595.493000
Energy at 298.15K	-595.505678
Nuclear repulsion energy	314.206168

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3034	23.68
2	A	3062	3030	25.64
3	A	3061	3029	18.01
4	A	3050	3019	23.96
5	A	3047	3016	41.49
6	A	3043	3011	1.12
7	A	2976	2945	24.34
8	A	2975	2944	34.72
9	A	2970	2939	8.09
10	A	2969	2939	12.51
11	A	2947	2917	3.01
12	A	2626	2599	8.09
13	A	1467	1452	2.80
14	A	1455	1440	2.37
15	A	1448	1433	18.58
16	A	1439	1424	1.45
17	A	1435	1420	4.23
18	A	1431	1417	0.47
19	A	1370	1356	4.42
20	A	1357	1343	8.51
21	A	1347	1333	2.54
22	A	1328	1314	0.75
23	A	1296	1283	0.79
24	A	1271	1258	3.52
25	A	1201	1189	25.04
26	A	1162	1150	2.27
27	A	1138	1126	9.24
28	A	1121	1109	0.95
29	A	1057	1046	1.28
30	A	1006	996	10.52
31	A	953	943	2.93
32	A	940	931	0.74
33	A	905	896	1.86
34	A	899	890	1.03
35	A	866	857	2.53
36	A	771	763	2.97
37	A	672	665	2.35
38	A	462	457	0.41
39	A	391	387	0.51
40	A	360	356	0.21
41	A	353	349	0.21
42	A	321	318	1.17
43	A	241	239	0.92
44	A	231	229	2.84
45	A	219	217	0.12
46	A	192	190	2.92
47	A	174	172	10.93
48	A	61	60	1.35

Unscaled Zero Point Vibrational Energy (zpe) 34064.8 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 33714.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.12161	0.07040	0.04765

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.171	-1.656	0.109
H2	-2.073	-2.066	-0.374
H3	-0.322	-2.303	-0.158
H4	-1.315	-1.728	1.202
C5	0.556	1.879	-0.043
H6	-0.272	2.528	0.287
H7	1.477	2.262	0.423
H8	0.664	1.975	-1.136
S9	1.765	-0.629	-0.095
H10	2.703	0.219	0.395
C11	0.301	0.423	0.353
H12	0.178	0.350	1.449
C13	-0.951	-0.195	-0.315
H14	-0.782	-0.170	-1.409
C15	-2.212	0.631	-0.003
H16	-2.375	0.707	1.087
H17	-2.163	1.651	-0.412
H18	-3.100	0.143	-0.436

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1022	1.1010	1.1042	3.9373	4.2837	4.7401	4.2551	3.1180	4.3132	2.5589	2.7639	1.5373	2.1599	2.5150	2.8265	3.4919	2.6935
H2	1.1022		1.7802	1.7813	4.7523	4.9792	5.6548	4.9401	4.1079	5.3495	3.5154	3.7720	2.1825	2.5161	2.7263	3.1497	3.7189	2.4376
H3	1.1010	1.7802		1.7791	4.2746	4.8521	4.9413	4.4981	2.6763	3.9762	2.8420	3.1416	2.2057	2.5154	3.4935	3.8505	4.3695	3.7125
H4	1.1042	1.7813	1.7791		4.2499	4.4772	4.9326	4.8060	3.5186	4.5369	2.8213	2.5711	2.1875	3.0870	2.7967	2.6588	3.8401	3.0612
C5	3.9373	4.7523	4.2746	4.2499		1.1026	1.1016	1.1023	2.7847	2.7490	1.5304	2.1688	2.5780	2.8032	3.0362	3.3520	2.7533	4.0662
H6	4.2837	4.9792	4.8521	4.4772	1.1026		1.7746	1.7905	3.7769	3.7674	2.1834	2.5089	2.8708	3.2285	2.7291	2.8944	2.1990	3.7698
H7	4.7401	5.6548	4.9413	4.9326	1.1016	1.7746		1.7814	2.9514	2.3829	2.1849	2.5292	3.5330	3.7924	4.0563	4.2068	3.7848	5.1170
H8	4.2551	4.9401	4.4981	4.8060	1.1023	1.7905	1.7814		3.0129	3.0959	2.1812	3.0911	2.8270	2.6021	3.3705	3.9724	2.9360	4.2445
S9	3.1180	4.1079	2.6763	3.5186	2.7847	3.7769	2.9514	3.0129		1.3554	1.8574	2.4214	2.7597	2.9030	4.1729	4.5081	4.5532	4.9383
H10	4.3132	5.3495	3.9762	4.5369	2.7490	3.7674	2.3829	3.0959	1.3554		2.4105	2.7391	3.7451	3.9436	4.9477	5.1474	5.1360	5.8625
C11	2.5589	3.5154	2.8420	2.8213	1.5304	2.1834	2.1849	2.1812	1.8574	2.4105		1.1053	1.5477	2.1517	2.5464	2.7893	2.8577	3.5026
H12	2.7639	3.7720	3.1416	2.5711	2.1688	2.5089	2.5292	3.0911	2.4214	2.7391	1.1053		2.1640	3.0596	2.8098	2.6025	3.2610	3.7866
C13	1.5373	2.1825	2.2057	2.1875	2.5780	2.8708	3.5330	2.8270	2.7597	3.7451	1.5477	2.1640		1.1075	1.5391	2.1923	2.2106	2.1789
H14	2.1599	2.5161	2.5154	3.0870	2.8032	3.2285	3.7924	2.6021	2.9030	3.9436	2.1517	3.0596	1.1075		2.1597	3.0883	2.4939	2.5338
C15	2.5150	2.7263	3.4935	2.7967	3.0362	2.7291	4.0563	3.3705	4.1729	4.9477	2.5464	2.8098	1.5391	2.1597		1.1044	1.1005	1.1021
H16	2.8265	3.1497	3.8505	2.6588	3.3520	2.8944	4.2068	3.9724	4.5081	5.1474	2.7893	2.6025	2.1923	3.0883	1.1044		1.7840	1.7783
H17	3.4919	3.7189	4.3695	3.8401	2.7533	2.1990	3.7848	2.9360	4.5532	5.1360	2.8577	3.2610	2.2106	2.4939	1.1005	1.7840		1.7757
H18	2.6935	2.4376	3.7125	3.0612	4.0662	3.7698	5.1170	4.2445	4.9383	5.8625	3.5026	3.7866	2.1789	2.5338	1.1021	1.7783	1.7757

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	112.083	C1	C13	H14	108.413
C1	C13	C15	109.668	H2	C1	H3	107.810
H2	C1	H4	107.674	H2	C1	C13	110.470
H3	C1	H4	107.566	H3	C1	C13	112.393
H4	C1	C13	110.745	C5	C11	S9	110.192
C5	C11	H12	109.688	C5	C11	C13	113.759
H6	C5	H7	107.241	H6	C5	H8	108.594
H6	C5	C11	110.994	H7	C5	H8	107.858
H7	C5	C11	111.173	H8	C5	C11	110.839
S9	C11	H12	106.865	S9	C11	C13	107.935
H10	S9	C11	95.966	C11	C13	H14	107.101
C11	C13	C15	111.162	H12	C11	C13	108.147
C13	C15	H16	110.990	C13	C15	H17	112.693
C13	C15	H18	110.071	H14	C13	C15	108.271
H16	C15	H17	108.021	H16	C15	H18	107.406
H17	C15	H18	107.452

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.431
2	H	0.123
3	H	0.154
4	H	0.126
5	C	-0.430
6	H	0.132
7	H	0.126
8	H	0.143
9	S	-0.304
10	H	0.159
11	C	0.008
12	H	0.116
13	C	0.025
14	H	0.102
15	C	-0.431
16	H	0.125
17	H	0.129
18	H	0.128

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.998	1.344	0.525	1.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.588	2.770	1.528
y	2.770	-47.635	0.756
z	1.528	0.756	-47.719

Traceless
	x	y	z
x	1.089	2.770	1.528
y	2.770	-0.481	0.756
z	1.528	0.756	-0.608

Polar
3z²-r²	-1.215
x²-y²	1.047
xy	2.770
xz	1.528
yz	0.756

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.922	-0.246	0.033
y	-0.246	11.472	0.132
z	0.033	0.132	9.125

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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