CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-595.907642
Energy at 298.15K	-595.920590
Nuclear repulsion energy	315.879007

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3004	23.29
2	A	3164	3001	30.39
3	A	3162	2999	22.31
4	A	3152	2989	30.25
5	A	3148	2985	51.71
6	A	3142	2980	0.97
7	A	3083	2924	31.71
8	A	3078	2919	19.37
9	A	3073	2915	19.39
10	A	3070	2911	16.42
11	A	3056	2898	3.67
12	A	2732	2591	25.13
13	A	1554	1474	3.17
14	A	1538	1458	5.52
15	A	1535	1455	22.38
16	A	1524	1445	2.53
17	A	1522	1443	3.99
18	A	1516	1438	1.20
19	A	1454	1379	6.97
20	A	1443	1369	10.26
21	A	1434	1360	3.89
22	A	1407	1334	0.96
23	A	1371	1300	0.47
24	A	1341	1272	4.15
25	A	1276	1210	30.08
26	A	1221	1157	3.04
27	A	1197	1135	7.73
28	A	1176	1115	0.83
29	A	1109	1052	1.33
30	A	1061	1006	11.16
31	A	1001	949	3.50
32	A	985	935	0.64
33	A	946	897	1.98
34	A	944	895	1.43
35	A	914	867	4.34
36	A	808	766	2.95
37	A	705	668	2.52
38	A	481	456	0.49
39	A	410	389	0.59
40	A	378	358	0.15
41	A	372	353	0.41
42	A	336	319	1.31
43	A	256	243	1.52
44	A	242	229	2.98
45	A	230	218	0.10
46	A	200	190	3.57
47	A	179	169	15.48
48	A	61	58	1.92

Unscaled Zero Point Vibrational Energy (zpe) 35576.7 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 33737.4 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 mPW1PW91/6-31G*

A	B	C
0.12308	0.07095	0.04811

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	-1.647	0.119
H2	-2.075	-2.048	-0.360
H3	-0.340	-2.299	-0.142
H4	-1.321	-1.709	1.204
C5	0.549	1.867	-0.034
H6	-0.269	2.508	0.308
H7	1.468	2.246	0.421
H8	0.643	1.970	-1.120
S9	1.761	-0.622	-0.102
H10	2.691	0.195	0.425
C11	0.302	0.413	0.352
H12	0.178	0.340	1.439
C13	-0.945	-0.198	-0.313
H14	-0.776	-0.182	-1.399
C15	-2.195	0.634	-0.012
H16	-2.353	0.728	1.068
H17	-2.143	1.639	-0.437
H18	-3.080	0.147	-0.433

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0943	1.0929	1.0960	3.9172	4.2566	4.7161	4.2338	3.1201	4.2948	2.5468	2.7433	1.5298	2.1470	2.5005	2.8150	3.4696	2.6724
H2	1.0943		1.7665	1.7690	4.7242	4.9463	5.6221	4.9103	4.1016	5.3258	3.4956	3.7441	2.1689	2.4999	2.7070	3.1348	3.6889	2.4152
H3	1.0929	1.7665		1.7667	4.2610	4.8285	4.9243	4.4885	2.6895	3.9661	2.8312	3.1202	2.1936	2.5003	3.4724	3.8318	4.3415	3.6842
H4	1.0960	1.7690	1.7667		4.2209	4.4376	4.9029	4.7740	3.5200	4.5085	2.8047	2.5500	2.1744	3.0665	2.7806	2.6505	3.8183	3.0359
C5	3.9172	4.7242	4.2610	4.2209		1.0941	1.0939	1.0942	2.7692	2.7557	1.5237	2.1536	2.5634	2.7956	3.0079	3.3065	2.7314	4.0354
H6	4.2566	4.9463	4.8285	4.4376	1.0941		1.7606	1.7774	3.7533	3.7583	2.1712	2.4854	2.8569	3.2259	2.7060	2.8440	2.1956	3.7447
H7	4.7161	5.6221	4.9243	4.9029	1.0939	1.7606		1.7692	2.9300	2.3879	2.1733	2.5167	3.5122	3.7744	4.0256	4.1625	3.7612	5.0815
H8	4.2338	4.9103	4.4885	4.7740	1.0942	1.7774	1.7692		3.0005	3.1192	2.1687	3.0688	2.8054	2.5929	3.3264	3.9123	2.8877	4.2020
S9	3.1201	4.1016	2.6895	3.5200	2.7692	3.7533	2.9300	3.0005		1.3448	1.8462	2.4102	2.7480	2.8837	4.1518	4.4860	4.5246	4.9134
H10	4.2948	5.3258	3.9661	4.5085	2.7557	3.7583	2.3879	3.1192	1.3448		2.3998	2.7136	3.7309	3.9356	4.9247	5.1126	5.1182	5.8344
C11	2.5468	3.4956	2.8312	2.8047	1.5237	2.1712	2.1733	2.1687	1.8462	2.3998		1.0967	1.5400	2.1407	2.5329	2.7682	2.8467	3.4821
H12	2.7433	3.7441	3.1202	2.5500	2.1536	2.4854	2.5167	3.0688	2.4102	2.7136	1.0967		2.1497	3.0393	2.7967	2.5872	3.2547	3.7622
C13	1.5298	2.1689	2.1936	2.1744	2.5634	2.8569	3.5122	2.8054	2.7480	3.7309	1.5400	2.1497		1.0989	1.5307	2.1792	2.1964	2.1657
H14	2.1470	2.4999	2.5003	3.0665	2.7956	3.2259	3.7744	2.5929	2.8837	3.9356	2.1407	3.0393	1.0989		2.1451	3.0667	2.4723	2.5200
C15	2.5005	2.7070	3.4724	2.7806	3.0079	2.7060	4.0256	3.3264	4.1518	4.9247	2.5329	2.7967	1.5307	2.1451		1.0964	1.0927	1.0942
H16	2.8150	3.1348	3.8318	2.6505	3.3065	2.8440	4.1625	3.9123	4.4860	5.1126	2.7682	2.5872	2.1792	3.0667	1.0964		1.7719	1.7662
H17	3.4696	3.6889	4.3415	3.8183	2.7314	2.1956	3.7612	2.8877	4.5246	5.1182	2.8467	3.2547	2.1964	2.4723	1.0927	1.7719		1.7620
H18	2.6724	2.4152	3.6842	3.0359	4.0354	3.7447	5.0815	4.2020	4.9134	5.8344	3.4821	3.7622	2.1657	2.5200	1.0942	1.7662	1.7620

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	112.123	C1	C13	H14	108.412
C1	C13	C15	109.573	H2	C1	H3	107.732
H2	C1	H4	107.726	H2	C1	C13	110.390
H3	C1	H4	107.630	H3	C1	C13	112.458
H4	C1	C13	110.723	C5	C11	S9	110.156
C5	C11	H12	109.464	C5	C11	C13	113.587
H6	C5	H7	107.157	H6	C5	H8	108.624
H6	C5	C11	111.014	H7	C5	H8	107.909
H7	C5	C11	111.193	H8	C5	C11	110.803
S9	C11	H12	107.208	S9	C11	C13	108.153
H10	S9	C11	96.269	C11	C13	H14	107.252
C11	C13	C15	111.144	H12	C11	C13	108.056
C13	C15	H16	111.016	C13	C15	H17	112.631
C13	C15	H18	110.077	H14	C13	C15	108.198
H16	C15	H17	108.082	H16	C15	H18	107.469
H17	C15	H18	107.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.524
2	H	0.171
3	H	0.199
4	H	0.169
5	C	-0.519
6	H	0.181
7	H	0.173
8	H	0.190
9	S	-0.095
10	H	0.100
11	C	-0.279
12	H	0.193
13	C	-0.135
14	H	0.176
15	C	-0.522
16	H	0.168
17	H	0.177
18	H	0.177

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

	x	y	z	Total
	-0.941	1.448	0.633	1.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.188	2.809	1.781
y	2.809	-47.733	0.709
z	1.781	0.709	-47.655

Traceless
	x	y	z
x	1.505	2.809	1.781
y	2.809	-0.811	0.709
z	1.781	0.709	-0.694

Polar
3z²-r²	-1.388
x²-y²	1.544
xy	2.809
xz	1.781
yz	0.709

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>	248.876
(<r²>)^1/2	15.776

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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