CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.937675
Energy at 298.15K	-595.950599
Nuclear repulsion energy	315.455889

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3027	21.27
2	A	3158	3027	22.06
3	A	3153	3022	18.37
4	A	3145	3014	25.27
5	A	3139	3008	46.37
6	A	3134	3003	1.09
7	A	3066	2938	30.52
8	A	3061	2933	19.81
9	A	3057	2930	21.05
10	A	3054	2927	17.67
11	A	3036	2910	5.60
12	A	2716	2603	8.19
13	A	1493	1431	4.03
14	A	1484	1422	2.60
15	A	1475	1413	21.42
16	A	1468	1407	2.35
17	A	1463	1402	4.98
18	A	1461	1400	0.57
19	A	1407	1348	5.60
20	A	1398	1339	7.08
21	A	1392	1334	3.72
22	A	1378	1321	1.20
23	A	1343	1287	0.52
24	A	1311	1257	3.36
25	A	1239	1187	23.46
26	A	1204	1154	2.52
27	A	1176	1127	6.31
28	A	1162	1114	2.82
29	A	1097	1051	1.28
30	A	1041	998	11.55
31	A	983	942	3.26
32	A	969	929	0.91
33	A	940	901	2.12
34	A	926	887	0.99
35	A	897	859	2.93
36	A	802	769	3.15
37	A	697	668	2.21
38	A	479	459	0.47
39	A	404	387	0.38
40	A	373	358	0.07
41	A	358	343	0.18
42	A	333	319	1.48
43	A	255	244	1.05
44	A	242	232	3.13
45	A	231	222	0.29
46	A	205	196	2.45
47	A	174	166	12.12
48	A	56	54	1.81

Unscaled Zero Point Vibrational Energy (zpe) 35097.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33633.5 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 mPW1PW91/cc-pVDZ

A	B	C
0.12290	0.07075	0.04807

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.176	-1.647	0.135
H2	-2.064	-2.065	-0.362
H3	-0.323	-2.297	-0.098
H4	-1.347	-1.699	1.222
C5	0.541	1.869	-0.022
H6	-0.280	2.511	0.329
H7	1.467	2.247	0.434
H8	0.634	1.982	-1.113
S9	1.765	-0.615	-0.117
H10	2.688	0.152	0.509
C11	0.301	0.414	0.353
H12	0.187	0.328	1.446
C13	-0.945	-0.203	-0.309
H14	-0.768	-0.199	-1.400
C15	-2.196	0.630	-0.028
H16	-2.369	0.733	1.056
H17	-2.140	1.638	-0.459
H18	-3.081	0.139	-0.457

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0997	1.0981	1.1018	3.9160	4.2576	4.7156	4.2429	3.1277	4.2787	2.5448	2.7345	1.5280	2.1490	2.5001	2.8163	3.4746	2.6773
H2	1.0997		1.7765	1.7771	4.7305	4.9597	5.6295	4.9213	4.1019	5.3152	3.4996	3.7498	2.1729	2.4976	2.7190	3.1512	3.7053	2.4294
H3	1.0981	1.7765		1.7744	4.2551	4.8269	4.9123	4.5007	2.6811	3.9278	2.8177	3.0874	2.1948	2.5093	3.4761	3.8335	4.3498	3.6979
H4	1.1018	1.7771	1.7744		4.2237	4.4333	4.9095	4.7875	3.5571	4.4956	2.8164	2.5510	2.1775	3.0755	2.7761	2.6425	3.8198	3.0339
C5	3.9160	4.7305	4.2551	4.2237		1.0999	1.0991	1.1000	2.7710	2.7991	1.5218	2.1583	2.5659	2.8085	3.0047	3.3048	2.7266	4.0380
H6	4.2576	4.9597	4.8269	4.4333	1.0999		1.7697	1.7866	3.7623	3.7947	2.1762	2.4965	2.8660	3.2512	2.7086	2.8379	2.2008	3.7540
H7	4.7156	5.6295	4.9123	4.9095	1.0991	1.7697		1.7767	2.9300	2.4254	2.1740	2.5193	3.5173	3.7869	4.0305	4.1703	3.7655	5.0916
H8	4.2429	4.9213	4.5007	4.7875	1.1000	1.7866	1.7767		3.0031	3.1930	2.1721	3.0799	2.8131	2.6086	3.3185	3.9087	2.8704	4.1988
S9	3.1277	4.1019	2.6811	3.5571	2.7710	3.7623	2.9300	3.0031		1.3533	1.8505	2.4138	2.7484	2.8702	4.1537	4.5038	4.5221	4.9170
H10	4.2787	5.3152	3.9278	4.4956	2.7991	3.7947	2.4254	3.1930	1.3533		2.4059	2.6765	3.7404	3.9634	4.9363	5.1188	5.1431	5.8493
C11	2.5448	3.4996	2.8177	2.8164	1.5218	2.1762	2.1740	2.1721	1.8505	2.4059		1.1030	1.5397	2.1425	2.5352	2.7791	2.8492	3.4888
H12	2.7345	3.7498	3.0874	2.5510	2.1583	2.4965	2.5193	3.0799	2.4138	2.6765	1.1030		2.1549	3.0481	2.8184	2.6168	3.2809	3.7868
C13	1.5280	2.1729	2.1948	2.1775	2.5659	2.8660	3.5173	2.8131	2.7484	3.7404	1.5397	2.1549		1.1053	1.5291	2.1828	2.2003	2.1687
H14	2.1490	2.4976	2.5093	3.0755	2.8085	3.2512	3.7869	2.6086	2.8702	3.9634	2.1425	3.0481	1.1053		2.1468	3.0757	2.4783	2.5209
C15	2.5001	2.7190	3.4761	2.7761	3.0047	2.7086	4.0305	3.3185	4.1537	4.9363	2.5352	2.8184	1.5291	2.1468		1.1021	1.0980	1.0996
H16	2.8163	3.1512	3.8335	2.6425	3.3048	2.8379	4.1703	3.9087	4.5038	5.1188	2.7791	2.6168	2.1828	3.0757	1.1021		1.7799	1.7744
H17	3.4746	3.7053	4.3498	3.8198	2.7266	2.2008	3.7655	2.8704	4.5221	5.1431	2.8492	3.2809	2.2003	2.4783	1.0980	1.7799		1.7703
H18	2.6773	2.4294	3.6979	3.0339	4.0380	3.7540	5.0916	4.1988	4.9170	5.8493	3.4888	3.7868	2.1687	2.5209	1.0996	1.7744	1.7703

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	112.104	C1	C13	H14	108.317
C1	C13	C15	109.731	H2	C1	H3	107.866
H2	C1	H4	107.655	H2	C1	C13	110.511
H3	C1	H4	107.525	H3	C1	C13	112.354
H4	C1	C13	110.746	C5	C11	S9	110.129
C5	C11	H12	109.594	C5	C11	C13	113.883
H6	C5	H7	107.179	H6	C5	H8	108.611
H6	C5	C11	111.191	H7	C5	H8	107.785
H7	C5	C11	111.067	H8	C5	C11	110.860
S9	C11	H12	106.882	S9	C11	C13	107.974
H10	S9	C11	96.104	C11	C13	H14	107.046
C11	C13	C15	111.404	H12	C11	C13	108.122
C13	C15	H16	111.067	C13	C15	H17	112.727
C13	C15	H18	110.101	H14	C13	C15	108.075
H16	C15	H17	107.997	H16	C15	H18	107.402
H17	C15	H18	107.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.028
2	H	0.039
3	H	0.056
4	H	0.039
5	C	-0.011
6	H	0.048
7	H	0.039
8	H	0.053
9	S	-0.108
10	H	0.087
11	C	-0.222
12	H	0.058
13	C	-0.172
14	H	0.033
15	C	-0.036
16	H	0.039
17	H	0.044
18	H	0.042

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

	x	y	z	Total
	-0.829	1.260	0.632	1.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.300	2.375	1.928
y	2.375	-47.890	0.752
z	1.928	0.752	-47.595

Traceless
	x	y	z
x	1.442	2.375	1.928
y	2.375	-0.942	0.752
z	1.928	0.752	-0.500

Polar
3z²-r²	-1.001
x²-y²	1.589
xy	2.375
xz	1.928
yz	0.752

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	249.361
(<r²>)^1/2	15.791

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

using model chemistry: mPW1PW91/cc-pVDZ

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: mPW1PW91/cc-pVDZ

States and conformations

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