CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-596.066179
Energy at 298.15K	-596.079052
Nuclear repulsion energy	314.952573

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3004	26.88
2	A	3106	3002	29.10
3	A	3099	2995	28.10
4	A	3091	2988	30.91
5	A	3086	2983	57.71
6	A	3079	2976	1.16
7	A	3036	2935	32.57
8	A	3032	2931	18.77
9	A	3026	2925	20.52
10	A	3022	2921	13.31
11	A	3002	2902	3.72
12	A	2673	2584	7.22
13	A	1521	1470	3.42
14	A	1507	1457	4.27
15	A	1504	1453	19.29
16	A	1494	1444	1.71
17	A	1492	1443	3.61
18	A	1488	1438	1.45
19	A	1428	1381	5.09
20	A	1417	1370	9.70
21	A	1406	1359	3.37
22	A	1380	1334	0.68
23	A	1351	1306	0.59
24	A	1327	1282	2.71
25	A	1251	1209	23.49
26	A	1196	1156	2.38
27	A	1179	1139	8.11
28	A	1146	1108	0.55
29	A	1082	1046	2.33
30	A	1036	1001	9.47
31	A	990	957	2.43
32	A	969	937	0.30
33	A	936	905	0.65
34	A	916	885	1.85
35	A	891	861	2.22
36	A	782	756	2.80
37	A	680	657	2.99
38	A	476	460	0.38
39	A	405	391	0.45
40	A	370	357	0.11
41	A	358	346	0.11
42	A	333	322	1.20
43	A	249	241	0.84
44	A	235	227	1.82
45	A	225	218	0.11
46	A	198	191	1.04
47	A	163	158	11.75
48	A	59	57	1.53

Unscaled Zero Point Vibrational Energy (zpe) 34899.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33733.3 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 B3LYP/cc-pVTZ

A	B	C
0.12256	0.07023	0.04767

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.180	-1.652	0.118
H2	-2.073	-2.054	-0.362
H3	-0.343	-2.298	-0.142
H4	-1.325	-1.718	1.199
C5	0.548	1.874	-0.035
H6	-0.265	2.516	0.307
H7	1.467	2.247	0.418
H8	0.642	1.980	-1.117
S9	1.774	-0.623	-0.102
H10	2.702	0.193	0.429
C11	0.299	0.419	0.350
H12	0.184	0.343	1.433
C13	-0.951	-0.198	-0.312
H14	-0.786	-0.182	-1.394
C15	-2.209	0.630	-0.012
H16	-2.375	0.713	1.066
H17	-2.157	1.636	-0.424
H18	-3.086	0.145	-0.442

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0908	1.0888	1.0928	3.9296	4.2708	4.7214	4.2467	3.1351	4.3085	2.5549	2.7512	1.5333	2.1452	2.5062	2.8142	3.4724	2.6788
H2	1.0908		1.7611	1.7632	4.7334	4.9591	5.6241	4.9206	4.1124	5.3356	3.4994	3.7497	2.1690	2.4951	2.7093	3.1276	3.6909	2.4218
H3	1.0888	1.7611		1.7610	4.2679	4.8354	4.9239	4.4971	2.6997	3.9749	2.8349	3.1204	2.1932	2.4981	3.4743	3.8284	4.3412	3.6854
H4	1.0928	1.7632	1.7610		4.2347	4.4541	4.9111	4.7859	3.5345	4.5228	2.8147	2.5648	2.1754	3.0617	2.7851	2.6512	3.8173	3.0437
C5	3.9296	4.7334	4.2679	4.2347		1.0908	1.0900	1.0908	2.7823	2.7715	1.5259	2.1522	2.5726	2.8027	3.0249	3.3325	2.7430	4.0449
H6	4.2708	4.9591	4.8354	4.4541	1.0908		1.7562	1.7710	3.7647	3.7701	2.1717	2.4878	2.8664	3.2316	2.7270	2.8769	2.2104	3.7600
H7	4.7214	5.6241	4.9239	4.9111	1.0900	1.7562		1.7627	2.9323	2.3967	2.1701	2.5097	3.5150	3.7759	4.0385	4.1871	3.7698	5.0876
H8	4.2467	4.9206	4.4971	4.7859	1.0908	1.7710	1.7627		3.0141	3.1346	2.1694	3.0645	2.8160	2.6059	3.3424	3.9333	2.9036	4.2094
S9	3.1351	4.1124	2.6997	3.5345	2.7823	3.7647	2.9323	3.0141		1.3446	1.8613	2.4119	2.7657	2.9005	4.1756	4.5123	4.5445	4.9314
H10	4.3085	5.3356	3.9749	4.5228	2.7715	3.7701	2.3967	3.1346	1.3446		2.4148	2.7149	3.7476	3.9527	4.9495	5.1431	5.1395	5.8528
C11	2.5549	3.4994	2.8349	2.8147	1.5259	2.1717	2.1701	2.1694	1.8613	2.4148		1.0920	1.5430	2.1399	2.5423	2.7838	2.8477	3.4869
H12	2.7512	3.7497	3.1204	2.5648	2.1522	2.4878	2.5097	3.0645	2.4119	2.7149	1.0920		2.1509	3.0348	2.8097	2.6118	3.2555	3.7746
C13	1.5333	2.1690	2.1932	2.1754	2.5726	2.8664	3.5150	2.8160	2.7657	3.7476	1.5430	2.1509		1.0951	1.5350	2.1804	2.1974	2.1658
H14	2.1452	2.4951	2.4981	3.0617	2.8027	3.2316	3.7759	2.6059	2.9005	3.9527	2.1399	3.0348	1.0951		2.1438	3.0624	2.4753	2.5108
C15	2.5062	2.7093	3.4743	2.7851	3.0249	2.7270	4.0385	3.3424	4.1756	4.9495	2.5423	2.8097	1.5350	2.1438		1.0930	1.0887	1.0906
H16	2.8142	3.1276	3.8284	2.6512	3.3325	2.8769	4.1871	3.9333	4.5123	5.1431	2.7838	2.6118	2.1804	3.0624	1.0930		1.7656	1.7609
H17	3.4724	3.6909	4.3412	3.8173	2.7430	2.2104	3.7698	2.9036	4.5445	5.1395	2.8477	3.2555	2.1974	2.4753	1.0887	1.7656		1.7569
H18	2.6788	2.4218	3.6854	3.0437	4.0449	3.7600	5.0876	4.2094	4.9314	5.8528	3.4869	3.7746	2.1658	2.5108	1.0906	1.7609	1.7569

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	112.302	C1	C13	H14	108.248
C1	C13	C15	109.532	H2	C1	H3	107.797
H2	C1	H4	107.700	H2	C1	C13	110.359
H3	C1	H4	107.641	H3	C1	C13	112.422
H4	C1	C13	110.742	C5	C11	S9	110.065
C5	C11	H12	109.482	C5	C11	C13	113.916
H6	C5	H7	107.286	H6	C5	H8	108.543
H6	C5	C11	111.094	H7	C5	H8	107.853
H7	C5	C11	111.018	H8	C5	C11	110.904
S9	C11	H12	106.592	S9	C11	C13	108.305
H10	S9	C11	96.412	C11	C13	H14	107.192
C11	C13	C15	111.372	H12	C11	C13	108.208
C13	C15	H16	111.014	C13	C15	H17	112.646
C13	C15	H18	110.000	H14	C13	C15	108.029
H16	C15	H17	108.045	H16	C15	H18	107.491
H17	C15	H18	107.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.294	-0.589
2	H	0.091	0.131
3	H	0.108	0.174
4	H	0.085	0.119
5	C	-0.296	-0.258
6	H	0.095	0.083
7	H	0.097	0.091
8	H	0.102	0.063
9	S	-0.181	-0.378
10	H	0.080	0.199
11	C	-0.040	-0.106
12	H	0.107	0.090
13	C	-0.022	0.563
14	H	0.095	-0.029
15	C	-0.308	-0.459
16	H	0.087	0.111
17	H	0.098	0.096
18	H	0.098	0.098

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

	x	y	z	Total
	-0.937	1.256	0.525	1.653
CHELPG
AIM
ESP	-0.987	1.299	0.584	1.733

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.692	2.492	1.618
y	2.492	-48.743	0.778
z	1.618	0.778	-48.525

Traceless
	x	y	z
x	0.942	2.492	1.618
y	2.492	-0.634	0.778
z	1.618	0.778	-0.308

Polar
3z²-r²	-0.615
x²-y²	1.050
xy	2.492
xz	1.618
yz	0.778

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

	x	y	z
x	13.760	-0.303	0.038
y	-0.303	12.336	0.202
z	0.038	0.202	9.778

<r²> (average value of r²) Å²

<r²>	251.301
(<r²>)^1/2	15.852

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

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

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