CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-595.485515
Energy at 298.15K	-595.498255
Nuclear repulsion energy	313.629300

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3033	24.83
2	A	3071	3029	28.06
3	A	3070	3028	19.61
4	A	3060	3018	27.13
5	A	3056	3015	45.37
6	A	3052	3010	1.32
7	A	2985	2944	29.75
8	A	2984	2943	32.13
9	A	2979	2938	8.46
10	A	2977	2936	15.75
11	A	2958	2917	3.37
12	A	2627	2591	19.30
13	A	1483	1463	3.01
14	A	1470	1450	3.55
15	A	1463	1443	20.27
16	A	1455	1435	1.83
17	A	1451	1431	3.84
18	A	1447	1427	0.68
19	A	1385	1366	5.69
20	A	1373	1354	9.41
21	A	1363	1345	3.02
22	A	1340	1321	0.65
23	A	1306	1288	0.59
24	A	1280	1262	3.80
25	A	1213	1196	28.78
26	A	1167	1151	2.73
27	A	1145	1129	9.07
28	A	1125	1110	0.82
29	A	1063	1049	1.38
30	A	1012	998	11.85
31	A	959	946	3.75
32	A	944	931	0.86
33	A	908	895	1.22
34	A	906	893	2.40
35	A	870	858	3.31
36	A	772	761	3.29
37	A	669	660	2.83
38	A	466	459	0.52
39	A	395	389	0.62
40	A	363	358	0.19
41	A	358	353	0.33
42	A	325	320	1.47
43	A	245	242	0.92
44	A	237	233	3.04
45	A	225	222	0.09
46	A	198	195	5.42
47	A	181	178	12.45
48	A	65	64	1.38

Unscaled Zero Point Vibrational Energy (zpe) 34256.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 33787.3 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 PBEPBE/6-31G**

A	B	C
0.12138	0.07000	0.04742

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.170	-1.660	0.106
H2	-2.071	-2.072	-0.378
H3	-0.319	-2.304	-0.164
H4	-1.312	-1.736	1.199
C5	0.549	1.882	-0.046
H6	-0.282	2.530	0.278
H7	1.467	2.272	0.424
H8	0.662	1.977	-1.139
S9	1.775	-0.627	-0.093
H10	2.706	0.232	0.395
C11	0.298	0.425	0.352
H12	0.173	0.356	1.448
C13	-0.955	-0.196	-0.315
H14	-0.787	-0.169	-1.410
C15	-2.218	0.626	0.001
H16	-2.380	0.697	1.091
H17	-2.172	1.648	-0.404
H18	-3.106	0.138	-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		1.1024	1.1012	1.1043	3.9407	4.2861	4.7452	4.2582	3.1275	4.3234	2.5621	2.7694	1.5382	2.1611	2.5165	2.8266	3.4941	2.6966
H2	1.1024		1.7803	1.7818	4.7556	4.9805	5.6597	4.9439	4.1184	5.3601	3.5187	3.7769	2.1838	2.5175	2.7283	3.1497	3.7220	2.4415
H3	1.1012	1.7803		1.7794	4.2771	4.8539	4.9474	4.4984	2.6836	3.9869	2.8455	3.1493	2.2066	2.5163	3.4951	3.8511	4.3718	3.7154
H4	1.1043	1.7818	1.7794		4.2546	4.4830	4.9377	4.8103	3.5247	4.5453	2.8243	2.5766	2.1882	3.0881	2.7984	2.6590	3.8418	3.0652
C5	3.9407	4.7556	4.2771	4.2546		1.1026	1.1020	1.1024	2.7929	2.7520	1.5311	2.1695	2.5799	2.8025	3.0393	3.3589	2.7548	4.0682
H6	4.2861	4.9805	4.8539	4.4830	1.1026		1.7739	1.7902	3.7859	3.7720	2.1838	2.5104	2.8696	3.2226	2.7288	2.9020	2.1938	3.7675
H7	4.7452	5.6597	4.9474	4.9377	1.1020	1.7739		1.7824	2.9609	2.3880	2.1869	2.5292	3.5360	3.7951	4.0575	4.2103	3.7835	5.1180
H8	4.2582	4.9439	4.4984	4.8103	1.1024	1.7902	1.7824		3.0185	3.0951	2.1819	3.0921	2.8309	2.6032	3.3787	3.9832	2.9460	4.2509
S9	3.1275	4.1184	2.6836	3.5247	2.7929	3.7859	2.9609	3.0185		1.3576	1.8675	2.4308	2.7722	2.9174	4.1854	4.5188	4.5664	4.9519
H10	4.3234	5.3601	3.9869	4.5453	2.7520	3.7720	2.3880	3.0951	1.3576		2.4172	2.7469	3.7540	3.9532	4.9556	5.1553	5.1427	5.8717
C11	2.5621	3.5187	2.8455	2.8243	1.5311	2.1838	2.1869	2.1819	1.8675	2.4172		1.1061	1.5491	2.1529	2.5474	2.7913	2.8575	3.5044
H12	2.7694	3.7769	3.1493	2.5766	2.1695	2.5104	2.5292	3.0921	2.4308	2.7469	1.1061		2.1649	3.0610	2.8074	2.6002	3.2558	3.7864
C13	1.5382	2.1838	2.2066	2.1882	2.5799	2.8696	3.5360	2.8309	2.7722	3.7540	1.5491	2.1649		1.1081	1.5398	2.1929	2.2120	2.1801
H14	2.1611	2.5175	2.5163	3.0881	2.8025	3.2226	3.7951	2.6032	2.9174	3.9532	2.1529	3.0610	1.1081		2.1606	3.0893	2.4962	2.5341
C15	2.5165	2.7283	3.4951	2.7984	3.0393	2.7288	4.0575	3.3787	4.1854	4.9556	2.5474	2.8074	1.5398	2.1606		1.1046	1.1008	1.1023
H16	2.8266	3.1497	3.8511	2.6590	3.3589	2.9020	4.2103	3.9832	4.5188	5.1553	2.7913	2.6002	2.1929	3.0893	1.1046		1.7845	1.7786
H17	3.4941	3.7220	4.3718	3.8418	2.7548	2.1938	3.7835	2.9460	4.5664	5.1427	2.8575	3.2558	2.2120	2.4962	1.1008	1.7845		1.7753
H18	2.6966	2.4415	3.7154	3.0652	4.0682	3.7675	5.1180	4.2509	4.9519	5.8717	3.5044	3.7864	2.1801	2.5341	1.1023	1.7786	1.7753

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	112.169	C1	C13	H14	108.405
C1	C13	C15	109.682	H2	C1	H3	107.780
H2	C1	H4	107.699	H2	C1	C13	110.494
H3	C1	H4	107.570	H3	C1	C13	112.383
H4	C1	C13	110.732	C5	C11	S9	110.134
C5	C11	H12	109.647	C5	C11	C13	113.767
H6	C5	H7	107.147	H6	C5	H8	108.557
H6	C5	C11	110.977	H7	C5	H8	107.911
H7	C5	C11	111.262	H8	C5	C11	110.842
S9	C11	H12	106.854	S9	C11	C13	108.104
H10	S9	C11	95.796	C11	C13	H14	107.062
C11	C13	C15	111.113	H12	C11	C13	108.082
C13	C15	H16	110.973	C13	C15	H17	112.736
C13	C15	H18	110.105	H14	C13	C15	108.265
H16	C15	H17	108.026	H16	C15	H18	107.405
H17	C15	H18	107.384

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.363
2	H	0.117
3	H	0.143
4	H	0.120
5	C	-0.358
6	H	0.128
7	H	0.119
8	H	0.139
9	S	-0.070
10	H	0.065
11	C	-0.225
12	H	0.142
13	C	-0.081
14	H	0.122
15	C	-0.361
16	H	0.119
17	H	0.122
18	H	0.123

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

	x	y	z	Total
	-0.955	1.427	0.571	1.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.376	2.851	1.584
y	2.851	-47.662	0.673
z	1.584	0.673	-47.962

Traceless
	x	y	z
x	1.436	2.851	1.584
y	2.851	-0.493	0.673
z	1.584	0.673	-0.943

Polar
3z²-r²	-1.886
x²-y²	1.286
xy	2.851
xz	1.584
yz	0.673

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

	x	y	z
x	12.546	-0.229	0.063
y	-0.229	11.033	0.219
z	0.063	0.219	8.701

<r²> (average value of r²) Å²

<r²>	252.050
(<r²>)^1/2	15.876

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

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