CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-595.931939
Energy at 298.15K	-595.944868
Nuclear repulsion energy	316.792290

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3010	25.30
2	A	3130	3005	33.56
3	A	3128	3003	23.10
4	A	3120	2996	33.60
5	A	3116	2992	53.56
6	A	3111	2987	1.68
7	A	3055	2933	29.39
8	A	3048	2926	17.51
9	A	3042	2921	25.17
10	A	3039	2918	16.14
11	A	3026	2905	2.70
12	A	2703	2596	7.39
13	A	1519	1459	1.07
14	A	1500	1440	14.17
15	A	1495	1436	18.62
16	A	1484	1424	2.39
17	A	1480	1421	2.65
18	A	1477	1418	2.12
19	A	1412	1355	7.80
20	A	1406	1350	10.06
21	A	1393	1337	6.14
22	A	1375	1320	1.26
23	A	1341	1287	0.38
24	A	1313	1261	3.50
25	A	1246	1196	29.90
26	A	1199	1151	3.16
27	A	1174	1127	7.71
28	A	1158	1111	1.02
29	A	1092	1049	1.81
30	A	1046	1004	10.50
31	A	981	942	2.91
32	A	966	927	0.85
33	A	931	894	2.12
34	A	922	885	1.14
35	A	896	861	4.17
36	A	796	765	3.18
37	A	695	667	2.81
38	A	471	452	0.45
39	A	399	383	0.47
40	A	381	366	0.60
41	A	367	352	0.18
42	A	325	312	1.03
43	A	247	238	4.93
44	A	244	234	11.64
45	A	218	209	0.28
46	A	208	200	5.11
47	A	187	180	0.63
48	A	61	59	0.95

Unscaled Zero Point Vibrational Energy (zpe) 35028.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33630.5 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 B1B95/6-311G**

A	B	C
0.12366	0.07148	0.04844

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.165	-1.645	0.122
H2	-2.061	-2.052	-0.350
H3	-0.327	-2.292	-0.141
H4	-1.301	-1.703	1.206
C5	0.540	1.863	-0.030
H6	-0.276	2.501	0.314
H7	1.459	2.242	0.420
H8	0.631	1.963	-1.113
S9	1.756	-0.618	-0.103
H10	2.679	0.225	0.392
C11	0.298	0.414	0.354
H12	0.175	0.333	1.438
C13	-0.941	-0.200	-0.313
H14	-0.765	-0.185	-1.396
C15	-2.191	0.628	-0.018
H16	-2.343	0.731	1.060
H17	-2.143	1.627	-0.451
H18	-3.073	0.135	-0.429

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0916	1.0903	1.0937	3.9035	4.2449	4.6990	4.2152	3.1044	4.2829	2.5358	2.7276	1.5261	2.1435	2.4979	2.8139	3.4630	2.6675
H2	1.0916		1.7627	1.7656	4.7111	4.9351	5.6051	4.8935	4.0853	5.3104	3.4837	3.7260	2.1645	2.5014	2.7031	3.1326	3.6810	2.4107
H3	1.0903	1.7627		1.7632	4.2465	4.8153	4.9054	4.4689	2.6736	3.9570	2.8210	3.1044	2.1877	2.4912	3.4662	3.8275	4.3304	3.6761
H4	1.0937	1.7656	1.7632		4.1995	4.4185	4.8784	4.7488	3.4984	4.4971	2.7860	2.5256	2.1673	3.0591	2.7787	2.6520	3.8133	3.0314
C5	3.9035	4.7111	4.2465	4.1995		1.0916	1.0911	1.0919	2.7635	2.7272	1.5191	2.1522	2.5555	2.7866	2.9974	3.2841	2.7259	4.0254
H6	4.2449	4.9351	4.8153	4.4185	1.0916		1.7579	1.7745	3.7456	3.7314	2.1653	2.4843	2.8514	3.2215	2.6991	2.8221	2.1983	3.7385
H7	4.6990	5.6051	4.9054	4.8784	1.0911	1.7579		1.7653	2.9216	2.3574	2.1669	2.5159	3.5016	3.7597	4.0148	4.1414	3.7563	5.0699
H8	4.2152	4.8935	4.4689	4.7488	1.0919	1.7745	1.7653		2.9912	3.0795	2.1600	3.0623	2.7908	2.5774	3.3081	3.8844	2.8712	4.1869
S9	3.1044	4.0853	2.6736	3.4984	2.7635	3.7456	2.9216	2.9912		1.3435	1.8438	2.4035	2.7380	2.8665	4.1396	4.4697	4.5122	4.8986
H10	4.2829	5.3104	3.9570	4.4971	2.7272	3.7314	2.3574	3.0795	1.3435		2.3895	2.7162	3.7130	3.9021	4.9037	5.0922	5.0918	5.8114
C11	2.5358	3.4837	2.8210	2.7860	1.5191	2.1653	2.1669	2.1600	1.8438	2.3895		1.0940	1.5353	2.1332	2.5250	2.7521	2.8416	3.4719
H12	2.7276	3.7260	3.1044	2.5256	2.1522	2.4843	2.5159	3.0623	2.4035	2.7162	1.0940		2.1446	3.0306	2.7939	2.5778	3.2584	3.7523
C13	1.5261	2.1645	2.1877	2.1673	2.5555	2.8514	3.5016	2.7908	2.7380	3.7130	1.5353	2.1446		1.0966	1.5273	2.1724	2.1905	2.1610
H14	2.1435	2.5014	2.4912	3.0591	2.7866	3.2215	3.7597	2.5774	2.8665	3.9021	2.1332	3.0306	1.0966		2.1426	3.0599	2.4645	2.5226
C15	2.4979	2.7031	3.4662	2.7787	2.9974	2.6991	4.0148	3.3081	4.1396	4.9037	2.5250	2.7939	1.5273	2.1426		1.0941	1.0900	1.0914
H16	2.8139	3.1326	3.8275	2.6520	3.2841	2.8221	4.1414	3.8844	4.4697	5.0922	2.7521	2.5778	2.1724	3.0599	1.0941		1.7682	1.7628
H17	3.4630	3.6810	4.3304	3.8133	2.7259	2.1983	3.7563	2.8712	4.5122	5.0918	2.8416	3.2584	2.1905	2.4645	1.0900	1.7682		1.7588
H18	2.6675	2.4107	3.6761	3.0314	4.0254	3.7385	5.0699	4.1869	4.8986	5.8114	3.4719	3.7523	2.1610	2.5226	1.0914	1.7628	1.7588

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	111.855	C1	C13	H14	108.514
C1	C13	C15	109.783	H2	C1	H3	107.779
H2	C1	H4	107.797	H2	C1	C13	110.457
H3	C1	H4	107.676	H3	C1	C13	112.406
H4	C1	C13	110.553	C5	C11	S9	110.153
C5	C11	H12	109.828	C5	C11	C13	113.585
H6	C5	H7	107.292	H6	C5	H8	108.717
H6	C5	C11	111.019	H7	C5	H8	107.934
H7	C5	C11	111.173	H8	C5	C11	110.578
S9	C11	H12	107.011	S9	C11	C13	107.899
H10	S9	C11	95.848	C11	C13	H14	107.113
C11	C13	C15	111.074	H12	C11	C13	108.128
C13	C15	H16	110.858	C13	C15	H17	112.566
C13	C15	H18	110.108	H14	C13	C15	108.372
H16	C15	H17	108.116	H16	C15	H18	107.533
H17	C15	H18	107.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.304
2	H	0.124
3	H	0.144
4	H	0.122
5	C	-0.301
6	H	0.130
7	H	0.128
8	H	0.146
9	S	-0.039
10	H	0.074
11	C	-0.367
12	H	0.181
13	C	-0.258
14	H	0.160
15	C	-0.322
16	H	0.124
17	H	0.130
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
	-0.963	1.390	0.572	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.057	2.790	1.682
y	2.790	-48.353	0.809
z	1.682	0.809	-48.630

Traceless
	x	y	z
x	1.435	2.790	1.682
y	2.790	-0.509	0.809
z	1.682	0.809	-0.925

Polar
3z²-r²	-1.850
x²-y²	1.296
xy	2.790
xz	1.682
yz	0.809

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

	x	y	z
x	13.079	-0.343	0.035
y	-0.343	11.690	0.275
z	0.035	0.275	9.147

<r²> (average value of r²) Å²

<r²>	247.936
(<r²>)^1/2	15.746

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

using model chemistry: B1B95/6-311G**

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 (2-Butanethiol, 3-methyl-)

using model chemistry: B1B95/6-311G**

States and conformations

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