CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-592.930702
Energy at 298.15K	-592.943699
Nuclear repulsion energy	306.502758

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3009	19.12
2	A	3141	2999	61.75
3	A	3139	2997	19.53
4	A	3136	2995	25.10
5	A	3133	2992	8.08
6	A	3096	2956	9.61
7	A	3081	2942	18.31
8	A	3068	2930	16.40
9	A	3064	2926	10.08
10	A	3059	2921	16.85
11	A	3053	2915	10.47
12	A	2709	2586	15.98
13	A	1572	1501	12.63
14	A	1561	1491	16.22
15	A	1559	1489	5.05
16	A	1552	1482	4.31
17	A	1535	1466	4.22
18	A	1522	1453	8.81
19	A	1458	1393	1.51
20	A	1457	1391	24.57
21	A	1404	1341	2.22
22	A	1386	1324	0.86
23	A	1357	1296	0.43
24	A	1339	1279	9.11
25	A	1307	1248	4.74
26	A	1262	1205	5.48
27	A	1203	1149	0.32
28	A	1164	1112	3.40
29	A	1111	1061	2.69
30	A	1056	1008	3.77
31	A	1043	996	1.14
32	A	1013	967	12.38
33	A	956	913	0.93
34	A	906	865	4.21
35	A	888	848	1.38
36	A	818	781	3.31
37	A	790	754	8.38
38	A	731	698	1.67
39	A	459	438	0.21
40	A	401	383	0.05
41	A	387	369	1.09
42	A	273	261	0.86
43	A	252	241	0.09
44	A	218	208	0.87
45	A	209	200	9.70
46	A	198	189	13.35
47	A	99	95	0.53
48	A	75	71	3.86

Unscaled Zero Point Vibrational Energy (zpe) 35672.7 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 34063.9 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 B1B95/3-21G*

A	B	C
0.15138	0.05061	0.04055

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	1.882	0.012
H2	-1.061	2.042	-0.330
H3	0.005	2.081	1.089
H4	0.616	2.600	-0.498
S5	-2.196	-0.401	-0.150
H6	-2.651	-1.549	0.381
C7	-0.471	-0.566	0.454
H8	-0.435	-0.374	1.531
H9	-0.128	-1.584	0.256
C10	0.434	0.446	-0.268
H11	0.381	0.248	-1.346
C12	2.510	-1.078	-0.198
H13	3.569	-1.113	0.071
H14	2.010	-1.910	0.306
H15	2.427	-1.232	-1.279
C16	1.892	0.272	0.197
H17	2.486	1.081	-0.245
H18	1.932	0.401	1.286

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0941	1.0958	1.0944	3.1484	4.3309	2.5256	2.7487	3.4753	1.5359	2.1643	3.9081	4.6856	4.3177	4.1734	2.5173	2.6562	2.7711
H2	1.0941		1.7744	1.7749	2.7000	3.9911	2.7863	3.1128	3.7892	2.1877	2.5159	4.7434	5.6172	5.0453	4.8770	3.4833	3.6755	3.7760
H3	1.0958	1.7744		1.7775	3.5409	4.5532	2.7636	2.5329	3.7605	2.1676	3.0706	4.2322	4.8932	4.5349	4.7382	2.7628	2.9891	2.5641
H4	1.0944	1.7749	1.7775		4.1271	5.3534	3.4802	3.7500	4.3158	2.1742	2.5110	4.1479	4.7786	4.7888	4.3100	2.7448	2.4224	3.1225
S5	3.1484	2.7000	3.5409	4.1271		1.3440	1.8343	2.4344	2.4159	2.7651	2.9143	4.7540	5.8129	4.4916	4.8305	4.1577	4.9117	4.4431
H6	4.3309	3.9911	4.5532	5.3534	1.3440		2.3923	2.7596	2.5263	3.7306	3.9254	5.2146	6.2434	4.6761	5.3521	4.8984	5.8053	5.0621
C7	2.5256	2.7863	2.7636	3.4802	1.8343	2.3923		1.0947	1.0919	1.5374	2.1515	3.0941	4.0953	2.8260	3.4418	2.5211	3.4566	2.7208
H8	2.7487	3.1128	2.5329	3.7500	2.4344	2.7596	1.0947		1.7839	2.1588	3.0542	3.4863	4.3251	3.1365	4.1012	2.7589	3.7149	2.5019
H9	3.4753	3.7892	3.7605	4.3158	2.4159	2.5263	1.0919	1.7839		2.1700	2.4865	2.7242	3.7320	2.1640	3.0016	2.7441	3.7667	3.0404
C10	1.5359	2.1877	2.1676	2.1742	2.7651	3.7306	1.5374	2.1588	2.1700		1.0975	2.5759	3.5179	2.8921	2.7947	1.5407	2.1484	2.1586
H11	2.1643	2.5159	3.0706	2.5110	2.9143	3.9254	2.1515	3.0542	2.4865	1.0975		2.7580	3.7452	3.1689	2.5261	2.1599	2.5172	3.0587
C12	3.9081	4.7434	4.2322	4.1479	4.7540	5.2146	3.0941	3.4863	2.7242	2.5759	2.7580		1.0940	1.0936	1.0949	1.5358	2.1601	2.1738
H13	4.6856	5.6172	4.8932	4.7786	5.8129	6.2434	4.0953	4.3251	3.7320	3.5179	3.7452	1.0940		1.7665	1.7729	2.1783	2.4678	2.5397
H14	4.3177	5.0453	4.5349	4.7888	4.4916	4.6761	2.8260	3.1365	2.1640	2.8921	3.1689	1.0936	1.7665		1.7737	2.1878	3.0789	2.5117
H15	4.1734	4.8770	4.7382	4.3100	4.8305	5.3521	3.4418	4.1012	3.0016	2.7947	2.5261	1.0949	1.7729	1.7737		2.1738	2.5348	3.0811
C16	2.5173	3.4833	2.7628	2.7448	4.1577	4.8984	2.5211	2.7589	2.7441	1.5407	2.1599	1.5358	2.1783	2.1878	2.1738		1.0968	1.0977
H17	2.6562	3.6755	2.9891	2.4224	4.9117	5.8053	3.4566	3.7149	3.7667	2.1484	2.5172	2.1601	2.4678	3.0789	2.5348	1.0968		1.7648
H18	2.7711	3.7760	2.5641	3.1225	4.4431	5.0621	2.7208	2.5019	3.0404	2.1586	3.0587	2.1738	2.5397	2.5117	3.0811	1.0977	1.7648

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	110.527	C1	C10	H11	109.412
C1	C10	C16	109.815	H2	C1	H3	108.242
H2	C1	H4	108.392	H2	C1	C10	111.467
H3	C1	H4	108.508	H3	C1	C10	109.774
H4	C1	C10	110.379	S5	C7	H8	109.844
S5	C7	H9	108.630	S5	C7	C10	109.876
H6	S5	C7	96.427	C7	C10	H11	108.324
C7	C10	C16	109.978	H8	C7	H9	109.342
H8	C7	C10	109.047	H9	C7	C10	110.091
C10	C16	C12	113.709	C10	C16	H17	107.901
C10	C16	H18	108.641	H11	C10	C16	108.745
C12	C16	H17	109.135	C12	C16	H18	110.155
H13	C12	H14	107.709	H13	C12	H15	108.186
H13	C12	C16	110.728	H14	C12	H15	108.276
H14	C12	C16	111.506	H15	C12	C16	110.319
H17	C16	H18	107.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.580
2	H	0.229
3	H	0.204
4	H	0.206
5	S	-0.080
6	H	0.131
7	C	-0.553
8	H	0.231
9	H	0.241
10	C	-0.299
11	H	0.228
12	C	-0.607
13	H	0.210
14	H	0.203
15	H	0.208
16	C	-0.390
17	H	0.214
18	H	0.204

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

	x	y	z	Total
	1.462	-0.723	0.752	1.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.324	2.412	-1.453
y	2.412	-45.356	-1.504
z	-1.453	-1.504	-47.918

Traceless
	x	y	z
x	-2.687	2.412	-1.453
y	2.412	3.265	-1.504
z	-1.453	-1.504	-0.578

Polar
3z²-r²	-1.157
x²-y²	-3.968
xy	2.412
xz	-1.453
yz	-1.504

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

	x	y	z
x	11.662	0.398	0.170
y	0.398	9.455	-0.282
z	0.170	-0.282	8.018

<r²> (average value of r²) Å²

<r²>	284.347
(<r²>)^1/2	16.863

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

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

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