CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.876365
Energy at 298.15K	-595.889202
Nuclear repulsion energy	300.732172

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3007	51.85
2	A'	3113	3003	69.85
3	A'	3077	2968	21.56
4	A'	3039	2932	11.80
5	A'	3035	2928	32.47
6	A'	3023	2916	7.55
7	A'	2681	2586	4.69
8	A'	1484	1431	12.50
9	A'	1482	1430	6.81
10	A'	1465	1413	0.38
11	A'	1459	1407	7.06
12	A'	1403	1353	8.25
13	A'	1368	1320	0.86
14	A'	1330	1283	18.89
15	A'	1239	1196	7.02
16	A'	1199	1157	2.48
17	A'	1135	1095	1.70
18	A'	1020	984	0.38
19	A'	983	949	1.25
20	A'	867	837	0.36
21	A'	786	758	1.33
22	A'	757	730	6.66
23	A'	522	504	0.71
24	A'	379	366	0.43
25	A'	250	242	0.96
26	A'	243	234	0.26
27	A'	179	173	1.50
28	A"	3141	3030	10.09
29	A"	3115	3005	15.38
30	A"	3107	2997	9.04
31	A"	3077	2968	14.95
32	A"	3032	2925	33.41
33	A"	1471	1419	0.74
34	A"	1457	1406	0.60
35	A"	1386	1337	11.89
36	A"	1353	1305	0.21
37	A"	1299	1253	0.02
38	A"	1204	1162	2.58
39	A"	1090	1051	0.19
40	A"	978	943	0.04
41	A"	944	911	0.68
42	A"	912	880	0.19
43	A"	757	730	2.40
44	A"	366	354	0.01
45	A"	225	217	0.18
46	A"	183	177	12.04
47	A"	96	93	0.71
48	A"	56	54	5.42

Unscaled Zero Point Vibrational Energy (zpe) 34942.4 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 33705.4 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 B3PW91/aug-cc-pVDZ

A	B	C
0.19782	0.03975	0.03709

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.606	-0.471	0.000
H2	2.545	0.106	0.000
S3	-2.132	1.413	0.000
H4	-3.263	0.665	0.000
C5	-0.935	0.014	0.000
C6	0.481	0.582	0.000
C7	1.606	-1.334	1.264
C8	1.606	-1.334	-1.264
H9	-1.114	-0.597	0.892
H10	-1.114	-0.597	-0.892
H11	0.603	1.230	-0.882
H12	0.603	1.230	0.882
H13	2.497	-1.977	-1.296
H14	2.497	-1.977	1.296
H15	0.728	-1.995	1.305
H16	0.728	-1.995	-1.305
H17	1.606	-0.716	2.173
H18	1.606	-0.716	-2.173

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1028	4.1855	4.9995	2.5861	1.5405	1.5303	1.5303	2.8654	2.8654	2.1624	2.1624	2.1772	2.1772	2.1903	2.1903	2.1863	2.1863
H2	1.1028		4.8563	5.8351	3.4811	2.1181	2.1342	2.1342	3.8318	3.8318	2.4109	2.4109	2.4535	2.4535	3.0697	3.0697	2.5055	2.5055
S3	4.1855	4.8563		1.3556	1.8415	2.7422	4.8076	4.8076	2.4230	2.4230	2.8796	2.8796	5.8815	5.8815	4.6365	4.6365	4.8192	4.8192
H4	4.9995	5.8351	1.3556		2.4179	3.7452	5.4129	5.4129	2.6471	2.6471	4.0054	4.0054	6.4680	6.4680	4.9709	4.9709	5.5079	5.5079
C5	2.5861	3.4811	1.8415	2.4179		1.5258	3.1411	3.1411	1.0962	1.0962	2.1498	2.1498	4.1732	4.1732	2.9161	2.9161	3.4217	3.4217
C6	1.5405	2.1181	2.7422	3.7452	1.5258		2.5560	2.5560	2.1754	2.1754	1.1012	1.1012	3.5054	3.5054	2.8995	2.8995	2.7694	2.7694
C7	1.5303	2.1342	4.8076	5.4129	3.1411	2.5560		2.5273	2.8424	3.5483	3.4905	2.7794	2.7854	1.0990	1.0997	2.7940	1.0994	3.4914
C8	1.5303	2.1342	4.8076	5.4129	3.1411	2.5560	2.5273		3.5483	2.8424	2.7794	3.4905	1.0990	2.7854	2.7940	1.0997	3.4914	1.0994
H9	2.8654	3.8318	2.4230	2.6471	1.0962	2.1754	2.8424	3.5483		1.7850	3.0717	2.5072	4.4421	3.8866	2.3493	3.1904	3.0089	4.1000
H10	2.8654	3.8318	2.4230	2.6471	1.0962	2.1754	3.5483	2.8424	1.7850		2.5072	3.0717	3.8866	4.4421	3.1904	2.3493	4.1000	3.0089
H11	2.1624	2.4109	2.8796	4.0054	2.1498	1.1012	3.4905	2.7794	3.0717	2.5072		1.7643	3.7468	4.3140	3.8989	3.2552	3.7580	2.5410
H12	2.1624	2.4109	2.8796	4.0054	2.1498	1.1012	2.7794	3.4905	2.5072	3.0717	1.7643		4.3140	3.7468	3.2552	3.8989	2.5410	3.7580
H13	2.1772	2.4535	5.8815	6.4680	4.1732	3.5054	2.7854	1.0990	4.4421	3.8866	3.7468	4.3140		2.5919	3.1457	1.7691	3.7965	1.7752
H14	2.1772	2.4535	5.8815	6.4680	4.1732	3.5054	1.0990	2.7854	3.8866	4.4421	4.3140	3.7468	2.5919		1.7691	3.1457	1.7752	3.7965
H15	2.1903	3.0697	4.6365	4.9709	2.9161	2.8995	1.0997	2.7940	2.3493	3.1904	3.8989	3.2552	3.1457	1.7691		2.6104	1.7780	3.8084
H16	2.1903	3.0697	4.6365	4.9709	2.9161	2.8995	2.7940	1.0997	3.1904	2.3493	3.2552	3.8989	1.7691	3.1457	2.6104		3.8084	1.7780
H17	2.1863	2.5055	4.8192	5.5079	3.4217	2.7694	1.0994	3.4914	3.0089	4.1000	3.7580	2.5410	3.7965	1.7752	1.7780	3.8084		4.3451
H18	2.1863	2.5055	4.8192	5.5079	3.4217	2.7694	3.4914	1.0994	4.1000	3.0089	2.5410	3.7580	1.7752	3.7965	3.8084	1.7780	4.3451

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	115.004	C1	C6	H11	108.750
C1	C6	H12	108.750	C1	C7	H14	110.727
C1	C7	H15	111.733	C1	C7	H17	111.430
C1	C8	H13	110.727	C1	C8	H16	111.733
C1	C8	H18	111.430	H2	C1	C6	105.308
H2	C1	C7	107.174	H2	C1	C8	107.174
S3	C5	C6	108.688	S3	C5	H9	108.460
S3	C5	H10	108.460	H4	S3	C5	97.104
C5	C6	H11	108.767	C5	C6	H12	108.767
C6	C1	C7	112.680	C6	C1	C8	112.680
C6	C5	H9	111.071	C6	C5	H10	111.071
C7	C1	C8	111.327	H9	C5	H10	109.016
H11	C6	H12	106.468	H13	C8	H16	107.143
H13	C8	H18	107.706	H14	C7	H15	107.143
H14	C7	H17	107.706	H15	C7	H17	107.903
H16	C8	H18	107.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.725
2	H	-0.294
3	S	0.177
4	H	0.079
5	C	0.396
6	C	0.781
7	C	0.917
8	C	0.917
9	H	-0.275
10	H	-0.275
11	H	-0.334
12	H	-0.334
13	H	-0.207
14	H	-0.207
15	H	-0.140
16	H	-0.140
17	H	-0.168
18	H	-0.168

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

	x	y	z	Total
	0.849	-1.595	0.000	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.082	3.631	0.000
y	3.631	-50.805	0.000
z	0.000	0.000	-49.346

Traceless
	x	y	z
x	3.994	3.631	0.000
y	3.631	-3.091	0.000
z	0.000	0.000	-0.903

Polar
3z²-r²	-1.806
x²-y²	4.723
xy	3.631
xz	0.000
yz	0.000

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

	x	y	z
x	14.192	-1.856	0.000
y	-1.856	12.459	0.000
z	0.000	0.000	11.837

<r²> (average value of r²) Å²

<r²>	311.402
(<r²>)^1/2	17.647

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: B3PW91/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, 3-methyl-)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)