CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.832781
Energy at 298.15K	-595.845610
Nuclear repulsion energy	300.930039

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2993	55.62
2	A'	3126	2991	67.14
3	A'	3088	2955	26.04
4	A'	3054	2922	1.96
5	A'	3049	2917	37.39
6	A'	3030	2899	12.87
7	A'	2700	2583	26.82
8	A'	1537	1471	10.88
9	A'	1533	1467	7.10
10	A'	1518	1452	0.79
11	A'	1510	1445	8.23
12	A'	1445	1383	6.94
13	A'	1405	1344	1.11
14	A'	1361	1302	24.07
15	A'	1283	1227	13.23
16	A'	1219	1166	2.64
17	A'	1154	1104	3.09
18	A'	1032	988	0.53
19	A'	995	952	2.52
20	A'	881	843	0.78
21	A'	788	754	1.44
22	A'	767	733	6.41
23	A'	525	503	1.15
24	A'	378	362	0.51
25	A'	253	242	0.94
26	A'	244	233	0.58
27	A'	182	174	1.95
28	A"	3146	3010	17.76
29	A"	3127	2991	15.34
30	A"	3120	2985	9.47
31	A"	3089	2956	13.55
32	A"	3048	2916	31.45
33	A"	1524	1458	0.91
34	A"	1510	1445	0.73
35	A"	1426	1364	10.06
36	A"	1386	1326	1.40
37	A"	1331	1273	0.05
38	A"	1229	1176	2.71
39	A"	1115	1067	0.19
40	A"	991	948	0.19
41	A"	965	923	0.94
42	A"	932	891	0.33
43	A"	776	742	3.20
44	A"	368	352	0.01
45	A"	241	231	0.14
46	A"	174	166	17.10
47	A"	98	94	1.36
48	A"	51	49	8.84

Unscaled Zero Point Vibrational Energy (zpe) 35415.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33882.3 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 B3PW91/6-31G*

A	B	C
0.19788	0.03978	0.03711

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	0.660	0.000
H2	1.896	1.701	0.000
S3	-2.542	-0.267	0.000
H4	-2.935	-1.557	0.000
C5	-0.733	-0.584	0.000
C6	0.000	0.756	0.000
C7	2.088	-0.008	1.264
C8	2.088	-0.008	-1.264
H9	-0.478	-1.170	0.888
H10	-0.478	-1.170	-0.888
H11	-0.318	1.331	-0.880
H12	-0.318	1.331	0.880
H13	3.182	0.060	-1.295
H14	3.182	0.060	1.295
H15	1.829	-1.073	1.307
H16	1.829	-1.073	-1.307
H17	1.697	0.469	2.171
H18	1.697	0.469	-2.171

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1002	4.1839	4.9924	2.5901	1.5411	1.5315	1.5315	2.8636	2.8636	2.1610	2.1610	2.1768	2.1768	2.1896	2.1896	2.1854	2.1854
H2	1.1002		4.8540	5.8263	3.4832	2.1181	2.1337	2.1337	3.8289	3.8289	2.4105	2.4105	2.4539	2.4539	3.0665	3.0665	2.5042	2.5042
S3	4.1839	4.8540		1.3483	1.8360	2.7398	4.8060	4.8060	2.4217	2.4217	2.8765	2.8765	5.8772	5.8772	4.6322	4.6322	4.8191	4.8191
H4	4.9924	5.8263	1.3483		2.4068	3.7366	5.4062	5.4062	2.6416	2.6416	3.9955	3.9955	6.4581	6.4581	4.9634	4.9634	5.5022	5.5022
C5	2.5901	3.4832	1.8360	2.4068		1.5276	3.1448	3.1448	1.0941	1.0941	2.1486	2.1486	4.1738	4.1738	2.9173	2.9173	3.4250	3.4250
C6	1.5411	2.1181	2.7398	3.7366	1.5276		2.5573	2.5573	2.1736	2.1736	1.0985	1.0985	3.5048	3.5048	2.8974	2.8974	2.7707	2.7707
C7	1.5315	2.1337	4.8060	5.4062	3.1448	2.5573		2.5278	2.8413	3.5445	3.4895	2.7800	2.7840	1.0963	1.0969	2.7945	1.0966	3.4899
C8	1.5315	2.1337	4.8060	5.4062	3.1448	2.5573	2.5278		3.5445	2.8413	2.7800	3.4895	1.0963	2.7840	2.7945	1.0969	3.4899	1.0966
H9	2.8636	3.8289	2.4217	2.6416	1.0941	2.1736	2.8413	3.5445		1.7763	3.0671	2.5062	4.4351	3.8818	2.3460	3.1853	3.0100	4.0956
H10	2.8636	3.8289	2.4217	2.6416	1.0941	2.1736	3.5445	2.8413	1.7763		2.5062	3.0671	3.8818	4.4351	3.1853	2.3460	4.0956	3.0100
H11	2.1610	2.4105	2.8765	3.9955	2.1486	1.0985	3.4895	2.7800	3.0671	2.5062		1.7599	3.7462	4.3120	3.8947	3.2511	3.7569	2.5440
H12	2.1610	2.4105	2.8765	3.9955	2.1486	1.0985	2.7800	3.4895	2.5062	3.0671	1.7599		4.3120	3.7462	3.2511	3.8947	2.5440	3.7569
H13	2.1768	2.4539	5.8772	6.4581	4.1738	3.5048	2.7840	1.0963	4.4351	3.8818	3.7462	4.3120		2.5907	3.1440	1.7647	3.7929	1.7712
H14	2.1768	2.4539	5.8772	6.4581	4.1738	3.5048	1.0963	2.7840	3.8818	4.4351	4.3120	3.7462	2.5907		1.7647	3.1440	1.7712	3.7929
H15	2.1896	3.0665	4.6322	4.9634	2.9173	2.8974	1.0969	2.7945	2.3460	3.1853	3.8947	3.2511	3.1440	1.7647		2.6134	1.7721	3.8064
H16	2.1896	3.0665	4.6322	4.9634	2.9173	2.8974	2.7945	1.0969	3.1853	2.3460	3.2511	3.8947	1.7647	3.1440	2.6134		3.8064	1.7721
H17	2.1854	2.5042	4.8191	5.5022	3.4250	2.7707	1.0966	3.4899	3.0100	4.0956	3.7569	2.5440	3.7929	1.7712	1.7721	3.8064		4.3423
H18	2.1854	2.5042	4.8191	5.5022	3.4250	2.7707	3.4899	1.0966	4.0956	3.0100	2.5440	3.7569	1.7712	3.7929	3.8064	1.7721	4.3423

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	115.133	C1	C6	H11	108.744
C1	C6	H12	108.744	C1	C7	H14	110.772
C1	C7	H15	111.761	C1	C7	H17	111.435
C1	C8	H13	110.772	C1	C8	H16	111.761
C1	C8	H18	111.435	H2	C1	C6	105.403
H2	C1	C7	107.202	H2	C1	C8	107.202
S3	C5	C6	108.736	S3	C5	H9	108.832
S3	C5	H10	108.832	H4	S3	C5	97.008
C5	C6	H11	108.706	C5	C6	H12	108.706
C6	C1	C7	112.662	C6	C1	C8	112.662
C6	C5	H9	110.925	C6	C5	H10	110.925
C7	C1	C8	111.228	H9	C5	H10	108.542
H11	C6	H12	106.464	H13	C8	H16	107.152
H13	C8	H18	107.740	H14	C7	H15	107.152
H14	C7	H17	107.740	H15	C7	H17	107.779
H16	C8	H18	107.779

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.121	0.279
2	H	0.162	-0.019
3	S	-0.089	-0.352
4	H	0.101	0.203
5	C	-0.469	-0.204
6	C	-0.321	-0.159
7	C	-0.509	-0.383
8	C	-0.509	-0.383
9	H	0.201	0.127
10	H	0.201	0.127
11	H	0.177	0.098
12	H	0.177	0.098
13	H	0.169	0.102
14	H	0.169	0.102
15	H	0.163	0.092
16	H	0.163	0.092
17	H	0.168	0.091
18	H	0.168	0.091

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

	x	y	z	Total
	1.662	-0.924	0.000	1.901
CHELPG
AIM
ESP	1.681	-0.964	0.000	1.938

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.674	3.469	0.000
y	3.469	-44.487	0.000
z	0.000	0.000	-48.553

Traceless
	x	y	z
x	-4.154	3.469	0.000
y	3.469	5.126	0.000
z	0.000	0.000	-0.972

Polar
3z²-r²	-1.944
x²-y²	-6.187
xy	3.469
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	310.652
(<r²>)^1/2	17.625

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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