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	-595.875525
Energy at 298.15K	-595.888325
Nuclear repulsion energy	307.116688

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	3143	3010	22.78
2	A	3137	3005	26.22
3	A	3134	3002	22.32
4	A	3131	2999	46.69
5	A	3126	2993	14.00
6	A	3079	2949	17.13
7	A	3066	2937	21.99
8	A	3054	2924	22.43
9	A	3048	2919	27.17
10	A	3038	2909	18.65
11	A	3030	2902	3.93
12	A	2714	2599	5.32
13	A	1502	1438	6.84
14	A	1494	1431	10.56
15	A	1493	1430	2.42
16	A	1489	1426	1.30
17	A	1475	1412	1.30
18	A	1466	1404	5.33
19	A	1406	1347	5.00
20	A	1404	1344	6.13
21	A	1379	1321	2.81
22	A	1367	1309	1.19
23	A	1317	1261	1.73
24	A	1296	1241	9.23
25	A	1266	1213	5.84
26	A	1221	1170	8.70
27	A	1182	1132	0.46
28	A	1146	1098	3.33
29	A	1089	1043	0.95
30	A	1052	1008	0.54
31	A	1027	983	1.97
32	A	972	931	4.82
33	A	947	907	1.14
34	A	897	859	2.85
35	A	864	827	0.95
36	A	797	763	2.97
37	A	789	756	5.36
38	A	726	695	0.96
39	A	446	427	0.11
40	A	393	377	0.10
41	A	374	358	0.94
42	A	260	249	0.49
43	A	245	235	0.06
44	A	208	200	0.66
45	A	200	192	1.68
46	A	173	166	14.38
47	A	94	90	0.95
48	A	64	62	4.45

Unscaled Zero Point Vibrational Energy (zpe) 35109.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33624.6 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
0.15128	0.05076	0.04059

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	-0.014	1.886	0.012
H2	-1.034	2.067	-0.332
H3	0.020	2.112	1.083
H4	0.644	2.592	-0.500
S5	-2.195	-0.401	-0.153
H6	-2.654	-1.537	0.391
C7	-0.481	-0.556	0.452
H8	-0.462	-0.387	1.532
H9	-0.147	-1.574	0.253
C10	0.430	0.450	-0.248
H11	0.367	0.256	-1.327
C12	2.502	-1.084	-0.193
H13	3.566	-1.107	0.051
H14	2.033	-1.917	0.335
H15	2.404	-1.275	-1.266
C16	1.887	0.257	0.183
H17	2.477	1.060	-0.273
H18	1.961	0.410	1.267

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0920	1.0946	1.0926	3.1644	4.3392	2.5250	2.7703	3.4710	1.5252	2.1434	3.8977	4.6662	4.3304	4.1795	2.5090	2.6396	2.7662
H2	1.0920		1.7646	1.7661	2.7332	4.0170	2.7935	3.1342	3.7935	2.1828	2.4965	4.7386	5.6021	5.0717	4.8848	3.4749	3.6533	3.7780
H3	1.0946	1.7646		1.7677	3.5701	4.5761	2.7873	2.5841	3.7824	2.1686	3.0613	4.2435	4.8994	4.5655	4.7615	2.7817	2.9972	2.5886
H4	1.0926	1.7661	1.7677		4.1396	5.3590	3.4763	3.7716	4.3072	2.1675	2.4934	4.1307	4.7461	4.7915	4.3173	2.7320	2.4000	3.1013
S5	3.1644	2.7332	3.5701	4.1396		1.3409	1.8245	2.4171	2.3954	2.7607	2.8939	4.7466	5.8079	4.5177	4.8118	4.1487	4.8966	4.4661
H6	4.3392	4.0170	4.5761	5.3590	1.3409		2.3848	2.7254	2.5113	3.7236	3.9109	5.2086	6.2442	4.7021	5.3288	4.8873	5.7889	5.0847
C7	2.5250	2.7935	2.7873	3.4763	1.8245	2.3848		1.0935	1.0898	1.5272	2.1317	3.0971	4.1039	2.8603	3.4335	2.5185	3.4477	2.7496
H8	2.7703	3.1342	2.5841	3.7716	2.4171	2.7254	1.0935		1.7739	2.1600	3.0455	3.5001	4.3521	3.1620	4.1027	2.7849	3.7402	2.5646
H9	3.4710	3.7935	3.7824	4.3072	2.3954	2.5113	1.0898	1.7739		2.1637	2.4721	2.7303	3.7477	2.2075	2.9836	2.7381	3.7550	3.0672
C10	1.5252	2.1828	2.1686	2.1675	2.7607	3.7236	1.5272	2.1600	2.1637		1.0975	2.5790	3.5144	2.9176	2.8121	1.5324	2.1366	2.1547
H11	2.1434	2.4965	3.0613	2.4934	2.8939	3.9109	2.1317	3.0455	2.4721	1.0975		2.7639	3.7404	3.2030	2.5488	2.1426	2.4919	3.0481
C12	3.8977	4.7386	4.2435	4.1307	4.7466	5.2086	3.0971	3.5001	2.7303	2.5790	2.7639		1.0922	1.0924	1.0937	1.5229	2.1458	2.1579
H13	4.6662	5.6021	4.8994	4.7461	5.8079	6.2442	4.1039	4.3521	3.7477	3.5144	3.7404	1.0922		1.7577	1.7644	2.1673	2.4465	2.5209
H14	4.3304	5.0717	4.5655	4.7915	4.5177	4.7021	2.8603	3.1620	2.2075	2.9176	3.2030	1.0924	1.7577		1.7646	2.1845	3.0707	2.5073
H15	4.1795	4.8848	4.7615	4.3173	4.8118	5.3288	3.4335	4.1027	2.9836	2.8121	2.5488	1.0937	1.7644	1.7646		2.1711	2.5384	3.0738
C16	2.5090	3.4749	2.7817	2.7320	4.1487	4.8873	2.5185	2.7849	2.7381	1.5324	2.1426	1.5229	2.1673	2.1845	2.1711		1.0952	1.0969
H17	2.6396	3.6533	2.9972	2.4000	4.8966	5.7889	3.4477	3.7402	3.7550	2.1366	2.4919	2.1458	2.4465	3.0707	2.5384	1.0952		1.7488
H18	2.7662	3.7780	2.5886	3.1013	4.4661	5.0847	2.7496	2.5646	3.0672	2.1547	3.0481	2.1579	2.5209	2.5073	3.0738	1.0969	1.7488

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.630	C1	C10	H11	108.520
C1	C10	C16	110.286	H2	C1	H3	107.609
H2	C1	H4	107.885	H2	C1	C10	111.966
H3	C1	H4	107.841	H3	C1	C10	110.673
H4	C1	C10	110.704	S5	C7	H8	109.284
S5	C7	H9	107.890	S5	C7	C10	110.595
H6	S5	C7	96.576	C7	C10	H11	107.489
C7	C10	C16	110.803	H8	C7	H9	108.682
H8	C7	C10	109.913	H9	C7	C10	110.424
C10	C16	C12	115.156	C10	C16	H17	107.643
C10	C16	H18	108.944	H11	C10	C16	107.975
C12	C16	H17	108.994	C12	C16	H18	109.844
H13	C12	H14	107.147	H13	C12	H15	107.642
H13	C12	C16	110.866	H14	C12	H15	107.651
H14	C12	C16	112.241	H15	C12	C16	111.079
H17	C16	H18	105.833

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	0.150
3	H	0.126
4	H	0.124
5	S	-0.279
6	H	0.163
7	C	-0.226
8	H	0.136
9	H	0.141
10	C	-0.013
11	H	0.107
12	C	-0.415
13	H	0.128
14	H	0.126
15	H	0.129
16	C	-0.198
17	H	0.113
18	H	0.108

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

	x	y	z	Total
	1.479	-0.614	0.707	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.200	2.225	-1.362
y	2.225	-45.299	-1.583
z	-1.362	-1.583	-47.340

Traceless
	x	y	z
x	-2.880	2.225	-1.362
y	2.225	2.971	-1.583
z	-1.362	-1.583	-0.091

Polar
3z²-r²	-0.181
x²-y²	-3.901
xy	2.225
xz	-1.362
yz	-1.583

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

	x	y	z
x	12.891	0.272	0.131
y	0.272	10.542	-0.104
z	0.131	-0.104	9.092

<r²> (average value of r²) Å²

<r²>	283.959
(<r²>)^1/2	16.851

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-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 (1-Butanethiol, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)