CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.833849
Energy at 298.15K	-595.846744
Nuclear repulsion energy	315.150511

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3011	24.21
2	A	3145	3009	31.49
3	A	3143	3007	23.92
4	A	3132	2997	32.09
5	A	3128	2993	52.79
6	A	3123	2988	0.87
7	A	3064	2931	33.72
8	A	3060	2927	19.90
9	A	3055	2923	19.45
10	A	3052	2919	16.79
11	A	3036	2905	3.89
12	A	2707	2589	26.84
13	A	1546	1479	3.18
14	A	1530	1464	5.53
15	A	1527	1460	21.61
16	A	1516	1450	2.40
17	A	1514	1449	3.76
18	A	1508	1443	1.18
19	A	1446	1383	6.50
20	A	1435	1373	9.92
21	A	1425	1364	3.64
22	A	1398	1337	0.83
23	A	1362	1303	0.47
24	A	1334	1276	4.08
25	A	1268	1213	30.78
26	A	1211	1159	2.98
27	A	1189	1138	7.93
28	A	1166	1115	0.76
29	A	1100	1053	1.55
30	A	1052	1006	11.02
31	A	996	952	3.40
32	A	979	936	0.59
33	A	940	899	0.95
34	A	937	896	2.50
35	A	906	867	4.07
36	A	799	765	2.98
37	A	696	666	2.70
38	A	478	457	0.51
39	A	407	390	0.60
40	A	375	358	0.16
41	A	369	353	0.39
42	A	334	319	1.38
43	A	253	242	1.36
44	A	240	230	2.92
45	A	228	218	0.11
46	A	198	190	3.27
47	A	176	169	15.41
48	A	61	58	1.86

Unscaled Zero Point Vibrational Energy (zpe) 35344.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33813.9 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 B3PW91/6-31G*

A	B	C
0.12257	0.07057	0.04786

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.181	-1.650	0.119
H2	-2.080	-2.051	-0.361
H3	-0.343	-2.303	-0.145
H4	-1.324	-1.715	1.205
C5	0.551	1.871	-0.035
H6	-0.268	2.514	0.306
H7	1.471	2.250	0.423
H8	0.648	1.975	-1.122
S9	1.766	-0.624	-0.102
H10	2.697	0.196	0.426
C11	0.302	0.415	0.352
H12	0.180	0.343	1.441
C13	-0.948	-0.198	-0.313
H14	-0.780	-0.182	-1.401
C15	-2.201	0.635	-0.012
H16	-2.362	0.729	1.070
H17	-2.150	1.642	-0.436
H18	-3.087	0.147	-0.434

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0960	1.0944	1.0976	3.9262	4.2665	4.7258	4.2448	3.1282	4.3049	2.5528	2.7508	1.5326	2.1499	2.5052	2.8208	3.4758	2.6773
H2	1.0960		1.7687	1.7713	4.7343	4.9570	5.6331	4.9226	4.1112	5.3374	3.5027	3.7531	2.1727	2.5029	2.7114	3.1397	3.6948	2.4192
H3	1.0944	1.7687		1.7690	4.2699	4.8385	4.9341	4.4985	2.6964	3.9760	2.8377	3.1282	2.1973	2.5036	3.4784	3.8395	4.3489	3.6900
H4	1.0976	1.7713	1.7690		4.2321	4.4505	4.9141	4.7870	3.5285	4.5191	2.8126	2.5594	2.1790	3.0714	2.7873	2.6581	3.8266	3.0431
C5	3.9262	4.7343	4.2699	4.2321		1.0957	1.0955	1.0958	2.7759	2.7608	1.5262	2.1567	2.5697	2.8019	3.0170	3.3181	2.7400	4.0453
H6	4.2665	4.9570	4.8385	4.4505	1.0957		1.7628	1.7796	3.7619	3.7652	2.1749	2.4905	2.8632	3.2314	2.7146	2.8556	2.2027	3.7543
H7	4.7258	5.6331	4.9341	4.9141	1.0955	1.7628		1.7716	2.9367	2.3923	2.1767	2.5186	3.5195	3.7827	4.0353	4.1742	3.7708	5.0924
H8	4.2448	4.9226	4.4985	4.7870	1.0958	1.7796	1.7716		3.0074	3.1239	2.1730	3.0739	2.8144	2.6019	3.3383	3.9262	2.8998	4.2145
S9	3.1282	4.1112	2.6964	3.5285	2.7759	3.7619	2.9367	3.0074		1.3477	1.8524	2.4151	2.7563	2.8928	4.1633	4.4995	4.5369	4.9254
H10	4.3049	5.3374	3.9760	4.5191	2.7608	3.7652	2.3923	3.1239	1.3477		2.4058	2.7177	3.7399	3.9458	4.9367	5.1267	5.1306	5.8473
C11	2.5528	3.5027	2.8377	2.8126	1.5262	2.1749	2.1767	2.1730	1.8524	2.4058		1.0982	1.5431	2.1445	2.5387	2.7765	2.8524	3.4891
H12	2.7508	3.7531	3.1282	2.5594	2.1567	2.4905	2.5186	3.0739	2.4151	2.7177	1.0982		2.1540	3.0446	2.8039	2.5968	3.2613	3.7713
C13	1.5326	2.1727	2.1973	2.1790	2.5697	2.8632	3.5195	2.8144	2.7563	3.7399	1.5431	2.1540		1.1005	1.5337	2.1838	2.2005	2.1694
H14	2.1499	2.5029	2.5036	3.0714	2.8019	3.2314	3.7827	2.6019	2.8928	3.9458	2.1445	3.0446	1.1005		2.1479	3.0716	2.4764	2.5223
C15	2.5052	2.7114	3.4784	2.7873	3.0170	2.7146	4.0353	3.3383	4.1633	4.9367	2.5387	2.8039	1.5337	2.1479		1.0979	1.0942	1.0958
H16	2.8208	3.1397	3.8395	2.6581	3.3181	2.8556	4.1742	3.9262	4.4995	5.1267	2.7765	2.5968	2.1838	3.0716	1.0979		1.7742	1.7685
H17	3.4758	3.6948	4.3489	3.8266	2.7400	2.2027	3.7708	2.8998	4.5369	5.1306	2.8524	3.2613	2.2005	2.4764	1.0942	1.7742		1.7642
H18	2.6773	2.4192	3.6900	3.0431	4.0453	3.7543	5.0924	4.2145	4.9254	5.8473	3.4891	3.7713	2.1694	2.5223	1.0958	1.7685	1.7642

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	112.197	C1	C13	H14	108.352
C1	C13	C15	109.571	H2	C1	H3	107.702
H2	C1	H4	107.704	H2	C1	C13	110.390
H3	C1	H4	107.608	H3	C1	C13	112.460
H4	C1	C13	110.791	C5	C11	S9	110.118
C5	C11	H12	109.439	C5	C11	C13	113.692
H6	C5	H7	107.121	H6	C5	H8	108.594
H6	C5	C11	111.027	H7	C5	H8	107.890
H7	C5	C11	111.188	H8	C5	C11	110.875
S9	C11	H12	107.085	S9	C11	C13	108.188
H10	S9	C11	96.214	C11	C13	H14	107.244
C11	C13	C15	111.197	H12	C11	C13	108.091
C13	C15	H16	111.076	C13	C15	H17	112.653
C13	C15	H18	110.070	H14	C13	C15	108.131
H16	C15	H17	108.060	H16	C15	H18	107.442
H17	C15	H18	107.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.516	-0.626
2	H	0.167	0.150
3	H	0.195	0.189
4	H	0.165	0.135
5	C	-0.510	-0.281
6	H	0.178	0.097
7	H	0.170	0.099
8	H	0.186	0.081
9	S	-0.097	-0.401
10	H	0.097	0.229
11	C	-0.267	-0.160
12	H	0.188	0.123
13	C	-0.123	0.505
14	H	0.171	0.003
15	C	-0.514	-0.501
16	H	0.165	0.131
17	H	0.173	0.113
18	H	0.173	0.116

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

	x	y	z	Total
	-0.949	1.444	0.629	1.839
CHELPG
AIM
ESP	-0.986	1.477	0.681	1.902

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.226	2.805	1.775
y	2.805	-47.720	0.709
z	1.775	0.709	-47.656

Traceless
	x	y	z
x	1.462	2.805	1.775
y	2.805	-0.779	0.709
z	1.775	0.709	-0.683

Polar
3z²-r²	-1.366
x²-y²	1.494
xy	2.805
xz	1.775
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>	249.978
(<r²>)^1/2	15.811

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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