CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.894095
Energy at 298.15K	-595.906927
Nuclear repulsion energy

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3028	11.18
2	A	3146	3014	48.24
3	A	3145	3012	16.67
4	A	3139	3007	47.77
5	A	3133	3001	19.08
6	A	3092	2962	17.84
7	A	3077	2948	24.00
8	A	3061	2932	27.56
9	A	3055	2927	41.18
10	A	3049	2921	7.09
11	A	3042	2914	6.86
12	A	2709	2595	3.98
13	A	1483	1421	9.12
14	A	1476	1414	7.60
15	A	1475	1413	9.30
16	A	1472	1410	0.23
17	A	1462	1400	1.43
18	A	1452	1391	5.52
19	A	1398	1339	3.31
20	A	1393	1334	13.26
21	A	1372	1314	1.11
22	A	1362	1305	0.77
23	A	1310	1255	1.08
24	A	1289	1235	8.05
25	A	1262	1209	2.44
26	A	1216	1165	8.36
27	A	1183	1133	0.46
28	A	1148	1099	2.37
29	A	1091	1045	1.12
30	A	1059	1014	0.55
31	A	1025	982	1.82
32	A	970	929	4.32
33	A	950	910	1.89
34	A	899	861	2.95
35	A	860	824	0.84
36	A	797	763	3.39
37	A	786	753	5.70
38	A	725	694	0.74
39	A	451	432	0.14
40	A	397	381	0.10
41	A	379	363	1.00
42	A	257	247	0.40
43	A	242	232	0.03
44	A	208	200	0.53
45	A	200	191	0.57
46	A	165	158	13.87
47	A	95	91	0.65
48	A	69	67	3.47

Unscaled Zero Point Vibrational Energy (zpe) 35092.9 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 33615.5 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/aug-cc-pVDZ

A	B	C
0.15216	0.05071	0.04053

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.879	0.017
H2	-1.044	2.056	-0.338
H3	-0.002	2.095	1.093
H4	0.634	2.598	-0.485
S5	-2.201	-0.394	-0.139
H6	-2.632	-1.594	0.305
C7	-0.467	-0.570	0.433
H8	-0.429	-0.428	1.519
H9	-0.140	-1.584	0.197
C10	0.433	0.452	-0.254
H11	0.374	0.267	-1.337
C12	2.503	-1.079	-0.184
H13	3.573	-1.094	0.048
H14	2.042	-1.906	0.366
H15	2.392	-1.286	-1.256
C16	1.889	0.266	0.178
H17	2.479	1.065	-0.290
H18	1.963	0.430	1.262

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0952	1.0976	1.0956	3.1520	4.3529	2.5233	2.7831	3.4705	1.5233	2.1423	3.8955	4.6666	4.3269	4.1804	2.5080	2.6495	2.7566
H2	1.0952		1.7706	1.7701	2.7171	4.0318	2.7970	3.1623	3.7895	2.1830	2.4922	4.7368	5.6031	5.0722	4.8810	3.4757	3.6605	3.7751
H3	1.0976	1.7706		1.7736	3.5424	4.5980	2.7843	2.5943	3.7896	2.1689	3.0636	4.2405	4.9036	4.5522	4.7626	2.7864	3.0215	2.5816
H4	1.0956	1.7701	1.7736		4.1366	5.3722	3.4766	3.7817	4.3076	2.1680	2.4952	4.1351	4.7483	4.7951	4.3323	2.7300	2.4062	3.0847
S5	3.1520	2.7171	3.5424	4.1366		1.3495	1.8342	2.4269	2.4039	2.7690	2.9162	4.7539	5.8196	4.5330	4.8107	4.1555	4.9046	4.4702
H6	4.3529	4.0318	4.5980	5.3722	1.3495		2.3982	2.7721	2.4946	3.7268	3.8981	5.1839	6.2307	4.6852	5.2703	4.8904	5.7916	5.1113
C7	2.5233	2.7970	2.7843	3.4766	1.8342	2.3982		1.0964	1.0921	1.5245	2.1304	3.0760	4.0924	2.8441	3.3973	2.5132	3.4457	2.7556
H8	2.7831	3.1623	2.5943	3.7817	2.4269	2.7721	1.0964		1.7804	2.1589	3.0471	3.4532	4.3162	3.1025	4.0497	2.7673	3.7362	2.5546
H9	3.4705	3.7895	3.7896	4.3076	2.4039	2.4946	1.0921	1.7804		2.1626	2.4586	2.7177	3.7483	2.2121	2.9346	2.7461	3.7569	3.1008
C10	1.5233	2.1830	2.1689	2.1680	2.7690	3.7268	1.5245	2.1589	2.1626		1.1000	2.5752	3.5128	2.9212	2.8039	1.5303	2.1362	2.1540
H11	2.1423	2.4922	3.0636	2.4952	2.9162	3.8981	2.1304	3.0471	2.4586	1.1000		2.7695	3.7418	3.2255	2.5477	2.1420	2.4823	3.0503
C12	3.8955	4.7368	4.2405	4.1351	4.7539	5.1839	3.0760	3.4532	2.7177	2.5752	2.7695		1.0952	1.0954	1.0970	1.5214	2.1464	2.1588
H13	4.6666	5.6031	4.9036	4.7483	5.8196	6.2307	4.0924	4.3162	3.7483	3.5128	3.7418	1.0952		1.7623	1.7695	2.1678	2.4435	2.5277
H14	4.3269	5.0722	4.5522	4.7951	4.5330	4.6852	2.8441	3.1025	2.2121	2.9212	3.2255	1.0954	1.7623		1.7713	2.1855	3.0740	2.5038
H15	4.1804	4.8810	4.7626	4.3323	4.8107	5.2703	3.3973	4.0497	2.9346	2.8039	2.5477	1.0970	1.7695	1.7713		2.1713	2.5431	3.0773
C16	2.5080	3.4757	2.7864	2.7300	4.1555	4.8904	2.5132	2.7673	2.7461	1.5303	2.1420	1.5214	2.1678	2.1855	2.1713		1.0977	1.0995
H17	2.6495	3.6605	3.0215	2.4062	4.9046	5.7916	3.4457	3.7362	3.7569	2.1362	2.4823	2.1464	2.4435	3.0740	2.5431	1.0977		1.7544
H18	2.7566	3.7751	2.5816	3.0847	4.4702	5.1113	2.7556	2.5546	3.1008	2.1540	3.0503	2.1588	2.5277	2.5038	3.0773	1.0995	1.7544

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	111.766	C1	C10	H11	108.425
C1	C10	C16	110.435	H2	C1	H3	107.702
H2	C1	H4	107.790	H2	C1	C10	111.919
H3	C1	H4	107.930	H3	C1	C10	110.650
H4	C1	C10	110.692	S5	C7	H8	109.215
S5	C7	H9	107.756	S5	C7	C10	110.720
H6	S5	C7	96.564	C7	C10	H11	107.424
C7	C10	C16	110.709	H8	C7	H9	108.879
H8	C7	C10	109.839	H9	C7	C10	110.382
C10	C16	C12	115.097	C10	C16	H17	107.614
C10	C16	H18	108.880	H11	C10	C16	107.930
C12	C16	H17	109.005	C12	C16	H18	109.867
H13	C12	H14	107.120	H13	C12	H15	107.640
H13	C12	C16	110.831	H14	C12	H15	107.787
H14	C12	C16	112.244	H15	C12	C16	111.009
H17	C16	H18	105.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.013
2	H	-0.256
3	H	-0.125
4	H	-0.201
5	S	0.229
6	H	0.010
7	C	0.683
8	H	-0.294
9	H	-0.407
10	C	-0.417
11	H	-0.605
12	C	0.737
13	H	-0.218
14	H	-0.205
15	H	-0.188
16	C	0.993
17	H	-0.399
18	H	-0.350

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

	x	y	z	Total
	1.509	-0.606	0.572	1.724
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.310	2.148	-1.038
y	2.148	-46.143	-1.432
z	-1.038	-1.432	-48.492

Traceless
	x	y	z
x	-2.992	2.148	-1.038
y	2.148	3.258	-1.432
z	-1.038	-1.432	-0.266

Polar
3z²-r²	-0.533
x²-y²	-4.167
xy	2.148
xz	-1.038
yz	-1.432

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

	x	y	z
x	14.875	0.194	0.122
y	0.194	12.446	0.045
z	0.122	0.045	10.874

<r²> (average value of r²) Å²

<r²>	284.672
(<r²>)^1/2	16.872

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

using model chemistry: B1B95/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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