CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-595.975525
Energy at 298.15K	-595.988329
Nuclear repulsion energy	299.341392

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3004	60.07
2	A'	3096	3003	62.56
3	A'	3061	2969	24.29
4	A'	3027	2937	2.47
5	A'	3022	2931	39.03
6	A'	3002	2912	12.82
7	A'	2652	2573	11.49
8	A'	1483	1439	5.87
9	A'	1480	1436	7.53
10	A'	1470	1426	1.53
11	A'	1461	1417	4.37
12	A'	1408	1366	5.16
13	A'	1378	1336	0.34
14	A'	1335	1295	20.99
15	A'	1247	1209	11.80
16	A'	1198	1163	2.62
17	A'	1138	1103	2.45
18	A'	1017	987	0.61
19	A'	980	950	1.20
20	A'	865	839	0.38
21	A'	778	755	0.96
22	A'	745	723	6.64
23	A'	521	506	0.59
24	A'	380	368	0.54
25	A'	252	244	0.52
26	A'	245	237	0.76
27	A'	180	174	1.34
28	A"	3118	3024	18.48
29	A"	3095	3002	18.33
30	A"	3089	2996	8.08
31	A"	3056	2965	15.84
32	A"	3021	2930	31.04
33	A"	1469	1425	0.47
34	A"	1456	1413	0.47
35	A"	1389	1347	6.92
36	A"	1359	1318	1.95
37	A"	1307	1268	0.11
38	A"	1207	1171	2.58
39	A"	1087	1054	0.04
40	A"	973	944	0.14
41	A"	947	919	0.77
42	A"	917	890	0.10
43	A"	772	749	2.17
44	A"	368	357	0.02
45	A"	236	229	0.06
46	A"	166	161	11.73
47	A"	98	95	1.42
48	A"	51	49	6.76

Unscaled Zero Point Vibrational Energy (zpe) 34848.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33803.1 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 B3LYP/cc-pVDZ

A	B	C
0.19671	0.03928	0.03666

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.544	0.669	0.000
H2	1.895	1.718	0.000
S3	-2.559	-0.280	0.000
H4	-2.942	-1.584	0.000
C5	-0.732	-0.590	0.000
C6	0.000	0.754	0.000
C7	2.101	0.005	1.268
C8	2.101	0.005	-1.268
H9	-0.480	-1.181	0.893
H10	-0.480	-1.181	-0.893
H11	-0.323	1.332	-0.884
H12	-0.323	1.332	0.884
H13	3.201	0.075	-1.296
H14	3.201	0.075	1.296
H15	1.842	-1.066	1.317
H16	1.842	-1.066	-1.317
H17	1.711	0.486	2.180
H18	1.711	0.486	-2.180

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1060	4.2111	5.0197	2.6014	1.5464	1.5356	1.5356	2.8842	2.8842	2.1696	2.1696	2.1858	2.1858	2.1988	2.1988	2.1940	2.1940
H2	1.1060		4.8812	5.8560	3.4971	2.1258	2.1409	2.1409	3.8526	3.8526	2.4183	2.4183	2.4668	2.4668	3.0805	3.0805	2.5106	2.5106
S3	4.2111	4.8812		1.3585	1.8527	2.7599	4.8376	4.8376	2.4350	2.4350	2.8950	2.8950	5.9143	5.9143	4.6606	4.6606	4.8550	4.8550
H4	5.0197	5.8560	1.3585		2.4226	3.7577	5.4371	5.4371	2.6494	2.6494	4.0179	4.0179	6.4934	6.4934	4.9890	4.9890	5.5395	5.5395
C5	2.6014	3.4971	1.8527	2.4226		1.5311	3.1605	3.1605	1.1000	1.1000	2.1555	2.1555	4.1943	4.1943	2.9307	2.9307	3.4469	3.4469
C6	1.5464	2.1258	2.7599	3.7577	1.5311		2.5657	2.5657	2.1849	2.1849	1.1045	1.1045	3.5195	3.5195	2.9057	2.9057	2.7842	2.7842
C7	1.5356	2.1409	4.8376	5.4371	3.1605	2.5657		2.5353	2.8654	3.5692	3.5024	2.7901	2.7906	1.1024	1.1033	2.8097	1.1027	3.5028
C8	1.5356	2.1409	4.8376	5.4371	3.1605	2.5657	2.5353		3.5692	2.8654	2.7901	3.5024	1.1024	2.7906	2.8097	1.1033	3.5028	1.1027
H9	2.8842	3.8526	2.4350	2.6494	1.1000	2.1849	2.8654	3.5692		1.7862	3.0823	2.5185	4.4633	3.9104	2.3637	3.2080	3.0394	4.1262
H10	2.8842	3.8526	2.4350	2.6494	1.1000	2.1849	3.5692	2.8654	1.7862		2.5185	3.0823	3.9104	4.4633	3.2080	2.3637	4.1262	3.0394
H11	2.1696	2.4183	2.8950	4.0179	2.1555	1.1045	3.5024	2.7901	3.0823	2.5185		1.7679	3.7640	4.3302	3.9097	3.2603	3.7737	2.5559
H12	2.1696	2.4183	2.8950	4.0179	2.1555	1.1045	2.7901	3.5024	2.5185	3.0823	1.7679		4.3302	3.7640	3.2603	3.9097	2.5559	3.7737
H13	2.1858	2.4668	5.9143	6.4934	4.1943	3.5195	2.7906	1.1024	4.4633	3.9104	3.7640	4.3302		2.5923	3.1585	1.7745	3.8042	1.7804
H14	2.1858	2.4668	5.9143	6.4934	4.1943	3.5195	1.1024	2.7906	3.9104	4.4633	4.3302	3.7640	2.5923		1.7745	3.1585	1.7804	3.8042
H15	2.1988	3.0805	4.6606	4.9890	2.9307	2.9057	1.1033	2.8097	2.3637	3.2080	3.9097	3.2603	3.1585	1.7745		2.6338	1.7812	3.8283
H16	2.1988	3.0805	4.6606	4.9890	2.9307	2.9057	2.8097	1.1033	3.2080	2.3637	3.2603	3.9097	1.7745	3.1585	2.6338		3.8283	1.7812
H17	2.1940	2.5106	4.8550	5.5395	3.4469	2.7842	1.1027	3.5028	3.0394	4.1262	3.7737	2.5559	3.8042	1.7804	1.7812	3.8283		4.3599
H18	2.1940	2.5106	4.8550	5.5395	3.4469	2.7842	3.5028	1.1027	4.1262	3.0394	2.5559	3.7737	1.7804	3.8042	3.8283	1.7812	4.3599

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	115.406	C1	C6	H11	108.709
C1	C6	H12	108.709	C1	C7	H14	110.842
C1	C7	H15	111.818	C1	C7	H17	111.468
C1	C8	H13	110.842	C1	C8	H16	111.818
C1	C8	H18	111.468	H2	C1	C6	105.326
H2	C1	C7	107.161	H2	C1	C8	107.161
S3	C5	C6	108.928	S3	C5	H9	108.404
S3	C5	H10	108.404	H4	S3	C5	96.743
C5	C6	H11	108.658	C5	C6	H12	108.658
C6	C1	C7	112.709	C6	C1	C8	112.709
C6	C5	H9	111.229	C6	C5	H10	111.229
C7	C1	C8	111.277	H9	C5	H10	108.564
H11	C6	H12	106.326	H13	C8	H16	107.128
H13	C8	H18	107.683	H14	C7	H15	107.128
H14	C7	H17	107.683	H15	C7	H17	107.689
H16	C8	H18	107.689

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	H	-0.011
3	S	-0.102
4	H	0.063
5	C	-0.113
6	C	0.032
7	C	0.022
8	C	0.022
9	H	0.049
10	H	0.049
11	H	0.013
12	H	0.013
13	H	0.014
14	H	0.014
15	H	0.015
16	H	0.015
17	H	0.014
18	H	0.014

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

	x	y	z	Total
	1.446	-0.768	0.000	1.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.731	3.015	0.000
y	3.015	-45.241	0.000
z	0.000	0.000	-49.005

Traceless
	x	y	z
x	-3.608	3.015	0.000
y	3.015	4.627	0.000
z	0.000	0.000	-1.019

Polar
3z²-r²	-2.038
x²-y²	-5.490
xy	3.015
xz	0.000
yz	0.000

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

	x	y	z
x	13.378	0.646	0.000
y	0.646	9.922	0.000
z	0.000	0.000	9.435

<r²> (average value of r²) Å²

<r²>	314.260
(<r²>)^1/2	17.727

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

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

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