CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-595.876984
Energy at 298.15K	-595.889889
Nuclear repulsion energy	316.944796

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3015	21.41
2	A	3143	3010	29.20
3	A	3141	3008	17.73
4	A	3133	3000	28.73
5	A	3129	2996	42.53
6	A	3124	2992	1.12
7	A	3058	2929	28.65
8	A	3054	2925	16.27
9	A	3050	2921	18.87
10	A	3047	2918	14.29
11	A	3033	2905	2.78
12	A	2713	2598	7.00
13	A	1519	1455	0.79
14	A	1498	1434	7.20
15	A	1493	1430	17.07
16	A	1482	1419	1.85
17	A	1478	1415	3.75
18	A	1475	1412	0.60
19	A	1410	1351	5.13
20	A	1402	1343	7.31
21	A	1389	1331	3.31
22	A	1373	1314	1.24
23	A	1339	1282	0.49
24	A	1309	1254	3.75
25	A	1239	1187	25.97
26	A	1199	1148	2.52
27	A	1174	1124	7.87
28	A	1157	1108	1.11
29	A	1090	1044	1.00
30	A	1043	999	8.65
31	A	978	936	2.59
32	A	966	925	0.79
33	A	934	895	2.06
34	A	919	880	0.84
35	A	897	859	3.14
36	A	800	766	2.85
37	A	699	669	2.02
38	A	468	448	0.38
39	A	402	385	0.19
40	A	385	369	0.70
41	A	367	351	0.20
42	A	323	310	0.97
43	A	251	241	3.50
44	A	241	231	7.96
45	A	219	209	0.17
46	A	204	195	5.59
47	A	187	179	1.14
48	A	61	59	0.99

Unscaled Zero Point Vibrational Energy (zpe) 35069.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33585.6 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 B1B95/6-31G(2df,p)

A	B	C
0.12364	0.07164	0.04851

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.170	-1.643	0.121
H2	-2.069	-2.045	-0.352
H3	-0.336	-2.294	-0.142
H4	-1.309	-1.702	1.205
C5	0.549	1.861	-0.030
H6	-0.266	2.502	0.316
H7	1.471	2.236	0.419
H8	0.638	1.963	-1.115
S9	1.750	-0.621	-0.102
H10	2.682	0.209	0.389
C11	0.302	0.411	0.354
H12	0.178	0.334	1.439
C13	-0.940	-0.197	-0.314
H14	-0.766	-0.183	-1.397
C15	-2.187	0.635	-0.017
H16	-2.343	0.734	1.062
H17	-2.132	1.637	-0.444
H18	-3.072	0.148	-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		1.0926	1.0913	1.0945	3.9059	4.2463	4.7021	4.2191	3.1018	4.2823	2.5379	2.7314	1.5265	2.1442	2.4978	2.8119	3.4640	2.6702
H2	1.0926		1.7644	1.7665	4.7135	4.9364	5.6085	4.8967	4.0837	5.3105	3.4864	3.7303	2.1653	2.5014	2.7029	3.1295	3.6835	2.4126
H3	1.0913	1.7644		1.7646	4.2501	4.8182	4.9094	4.4746	2.6738	3.9563	2.8235	3.1096	2.1892	2.4933	3.4674	3.8273	4.3328	3.6795
H4	1.0945	1.7665	1.7646		4.2041	4.4213	4.8839	4.7546	3.4976	4.4992	2.7902	2.5314	2.1692	3.0613	2.7791	2.6495	3.8136	3.0356
C5	3.9059	4.7135	4.2501	4.2041		1.0927	1.0921	1.0928	2.7588	2.7296	1.5204	2.1521	2.5568	2.7885	2.9985	3.2910	2.7218	4.0260
H6	4.2463	4.9364	4.8182	4.4213	1.0927		1.7601	1.7757	3.7405	3.7344	2.1667	2.4819	2.8524	3.2236	2.6994	2.8282	2.1922	3.7382
H7	4.7021	5.6085	4.9094	4.8839	1.0921	1.7601		1.7667	2.9180	2.3607	2.1681	2.5164	3.5035	3.7622	4.0169	4.1495	3.7528	5.0719
H8	4.2191	4.8967	4.4746	4.7546	1.0928	1.7757	1.7667		2.9905	3.0842	2.1632	3.0645	2.7934	2.5803	3.3094	3.8910	2.8686	4.1861
S9	3.1018	4.0837	2.6738	3.4976	2.7588	3.7405	2.9180	2.9905		1.3412	1.8356	2.3998	2.7319	2.8631	4.1334	4.4659	4.5039	4.8941
H10	4.2823	5.3105	3.9563	4.4992	2.7296	3.7344	2.3607	3.0842	1.3412		2.3879	2.7179	3.7118	3.9020	4.9038	5.0964	5.0890	5.8121
C11	2.5379	3.4864	2.8235	2.7902	1.5204	2.1667	2.1681	2.1632	1.8356	2.3879		1.0952	1.5364	2.1352	2.5267	2.7575	2.8398	3.4749
H12	2.7314	3.7303	3.1096	2.5314	2.1521	2.4819	2.5164	3.0645	2.3998	2.7179	1.0952		2.1460	3.0333	2.7934	2.5800	3.2525	3.7553
C13	1.5265	2.1653	2.1892	2.1692	2.5568	2.8524	3.5035	2.7934	2.7319	3.7118	1.5364	2.1460		1.0974	1.5279	2.1742	2.1912	2.1625
H14	2.1442	2.5014	2.4933	3.0613	2.7885	3.2236	3.7622	2.5803	2.8631	3.9020	2.1352	3.0333	1.0974		2.1434	3.0621	2.4675	2.5213
C15	2.4978	2.7029	3.4674	2.7791	2.9985	2.6994	4.0169	3.3094	4.1334	4.9038	2.5267	2.7934	1.5279	2.1434		1.0948	1.0909	1.0924
H16	2.8119	3.1295	3.8273	2.6495	3.2910	2.8282	4.1495	3.8910	4.4659	5.0964	2.7575	2.5800	2.1742	3.0621	1.0948		1.7691	1.7640
H17	3.4640	3.6835	4.3328	3.8136	2.7218	2.1922	3.7528	2.8686	4.5039	5.0890	2.8398	3.2525	2.1912	2.4675	1.0909	1.7691		1.7609
H18	2.6702	2.4126	3.6795	3.0356	4.0260	3.7382	5.0719	4.1861	4.8941	5.8121	3.4749	3.7553	2.1625	2.5213	1.0924	1.7640	1.7609

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	111.904	C1	C13	H14	108.499
C1	C13	C15	109.722	H2	C1	H3	107.782
H2	C1	H4	107.736	H2	C1	C13	110.433
H3	C1	H4	107.659	H3	C1	C13	112.429
H4	C1	C13	110.626	C5	C11	S9	110.227
C5	C11	H12	109.663	C5	C11	C13	113.529
H6	C5	H7	107.339	H6	C5	H8	108.679
H6	C5	C11	110.971	H7	C5	H8	107.925
H7	C5	C11	111.117	H8	C5	C11	110.683
S9	C11	H12	107.216	S9	C11	C13	107.894
H10	S9	C11	96.219	C11	C13	H14	107.149
C11	C13	C15	111.090	H12	C11	C13	108.092
C13	C15	H16	110.907	C13	C15	H17	112.522
C13	C15	H18	110.128	H14	C13	C15	108.348
H16	C15	H17	108.070	H16	C15	H18	107.505
H17	C15	H18	107.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.419
2	H	0.123
3	H	0.153
4	H	0.126
5	C	-0.419
6	H	0.132
7	H	0.127
8	H	0.143
9	S	-0.291
10	H	0.157
11	C	-0.017
12	H	0.121
13	C	-0.008
14	H	0.108
15	C	-0.419
16	H	0.125
17	H	0.129
18	H	0.129

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

	x	y	z	Total
	-0.974	1.333	0.539	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.303	2.720	1.532
y	2.720	-47.439	0.743
z	1.532	0.743	-47.425

Traceless
	x	y	z
x	1.129	2.720	1.532
y	2.720	-0.576	0.743
z	1.532	0.743	-0.554

Polar
3z²-r²	-1.107
x²-y²	1.137
xy	2.720
xz	1.532
yz	0.743

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

	x	y	z
x	12.457	-0.235	0.016
y	-0.235	11.071	0.134
z	0.016	0.134	8.932

<r²> (average value of r²) Å²

<r²>	247.105
(<r²>)^1/2	15.720

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

using model chemistry: B1B95/6-31G(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: B1B95/6-31G(2df,p)

States and conformations

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