CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.861283
Energy at 298.15K	-595.874092
Nuclear repulsion energy	300.467193

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3012	44.06
2	A'	3119	3009	60.63
3	A'	3071	2964	24.03
4	A'	3040	2933	4.84
5	A'	3036	2929	38.07
6	A'	3020	2914	10.08
7	A'	2683	2589	8.68
8	A'	1481	1429	6.84
9	A'	1478	1426	9.86
10	A'	1466	1414	2.01
11	A'	1458	1407	4.46
12	A'	1402	1353	6.39
13	A'	1371	1323	0.55
14	A'	1335	1289	20.38
15	A'	1241	1198	9.56
16	A'	1201	1159	2.77
17	A'	1139	1099	2.05
18	A'	1023	987	0.86
19	A'	985	951	1.53
20	A'	872	842	0.46
21	A'	787	760	1.63
22	A'	761	734	5.80
23	A'	522	504	0.88
24	A'	377	364	0.52
25	A'	250	241	0.57
26	A'	244	236	0.76
27	A'	177	171	1.42
28	A"	3134	3024	15.42
29	A"	3120	3010	13.97
30	A"	3113	3004	7.84
31	A"	3077	2969	13.89
32	A"	3034	2928	32.01
33	A"	1467	1416	0.61
34	A"	1454	1403	0.49
35	A"	1387	1338	9.60
36	A"	1354	1306	0.57
37	A"	1304	1258	0.06
38	A"	1207	1165	2.68
39	A"	1090	1052	0.14
40	A"	978	944	0.08
41	A"	943	910	0.95
42	A"	914	882	0.22
43	A"	769	742	2.64
44	A"	366	353	0.01
45	A"	235	227	0.10
46	A"	169	164	13.88
47	A"	98	95	1.61
48	A"	50	48	7.08

Unscaled Zero Point Vibrational Energy (zpe) 34961.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33737.4 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/cc-pVDZ

A	B	C
0.19777	0.03967	0.03701

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	0.661	0.000
H2	1.891	1.709	0.000
S3	-2.545	-0.270	0.000
H4	-2.936	-1.569	0.000
C5	-0.733	-0.587	0.000
C6	0.000	0.751	0.000
C7	2.091	-0.001	1.264
C8	2.091	-0.001	-1.264
H9	-0.481	-1.179	0.893
H10	-0.481	-1.179	-0.893
H11	-0.322	1.330	-0.883
H12	-0.322	1.330	0.883
H13	3.190	0.067	-1.293
H14	3.190	0.067	1.293
H15	1.832	-1.072	1.313
H16	1.832	-1.072	-1.313
H17	1.702	0.480	2.176
H18	1.702	0.480	-2.176

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1058	4.1881	4.9993	2.5920	1.5407	1.5303	1.5303	2.8741	2.8741	2.1653	2.1653	2.1811	2.1811	2.1941	2.1941	2.1894	2.1894
H2	1.1058		4.8580	5.8353	3.4875	2.1201	2.1360	2.1360	3.8427	3.8427	2.4132	2.4132	2.4616	2.4616	3.0760	3.0760	2.5061	2.5061
S3	4.1881	4.8580		1.3563	1.8393	2.7424	4.8129	4.8129	2.4251	2.4251	2.8780	2.8780	5.8892	5.8892	4.6392	4.6392	4.8306	4.8306
H4	4.9993	5.8353	1.3563		2.4117	3.7422	5.4156	5.4156	2.6411	2.6411	4.0023	4.0023	6.4717	6.4717	4.9702	4.9702	5.5176	5.5176
C5	2.5920	3.4875	1.8393	2.4117		1.5261	3.1492	3.1492	1.1002	1.1002	2.1509	2.1509	4.1829	4.1829	2.9220	2.9220	3.4356	3.4356
C6	1.5407	2.1201	2.7424	3.7422	1.5261		2.5565	2.5565	2.1800	2.1800	1.1043	1.1043	3.5101	3.5101	2.8987	2.8987	2.7757	2.7757
C7	1.5303	2.1360	4.8129	5.4156	3.1492	2.5565		2.5272	2.8533	3.5573	3.4938	2.7826	2.7842	1.1018	1.1027	2.8021	1.1021	3.4944
C8	1.5303	2.1360	4.8129	5.4156	3.1492	2.5565	2.5272		3.5573	2.8533	2.7826	3.4938	1.1018	2.7842	2.8021	1.1027	3.4944	1.1021
H9	2.8741	3.8427	2.4251	2.6411	1.1002	2.1800	2.8533	3.5573		1.7859	3.0781	2.5140	4.4512	3.8978	2.3533	3.1981	3.0270	4.1151
H10	2.8741	3.8427	2.4251	2.6411	1.1002	2.1800	3.5573	2.8533	1.7859		2.5140	3.0781	3.8978	4.4512	3.1981	2.3533	4.1151	3.0270
H11	2.1653	2.4132	2.8780	4.0023	2.1509	1.1043	3.4938	2.7826	3.0781	2.5140		1.7663	3.7557	4.3214	3.9030	3.2550	3.7654	2.5480
H12	2.1653	2.4132	2.8780	4.0023	2.1509	1.1043	2.7826	3.4938	2.5140	3.0781	1.7663		4.3214	3.7557	3.2550	3.9030	2.5480	3.7654
H13	2.1811	2.4616	5.8892	6.4717	4.1829	3.5101	2.7842	1.1018	4.4512	3.8978	3.7557	4.3214		2.5870	3.1521	1.7727	3.7974	1.7788
H14	2.1811	2.4616	5.8892	6.4717	4.1829	3.5101	1.1018	2.7842	3.8978	4.4512	4.3214	3.7557	2.5870		1.7727	3.1521	1.7788	3.7974
H15	2.1941	3.0760	4.6392	4.9702	2.9220	2.8987	1.1027	2.8021	2.3533	3.1981	3.9030	3.2550	3.1521	1.7727		2.6259	1.7800	3.8203
H16	2.1941	3.0760	4.6392	4.9702	2.9220	2.8987	2.8021	1.1027	3.1981	2.3533	3.2550	3.9030	1.7727	3.1521	2.6259		3.8203	1.7800
H17	2.1894	2.5061	4.8306	5.5176	3.4356	2.7757	1.1021	3.4944	3.0270	4.1151	3.7654	2.5480	3.7974	1.7788	1.7800	3.8203		4.3513
H18	2.1894	2.5061	4.8306	5.5176	3.4356	2.7757	3.4944	1.1021	4.1151	3.0270	2.5480	3.7654	1.7788	3.7974	3.8203	1.7800	4.3513

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	115.379	C1	C6	H11	108.779
C1	C6	H12	108.779	C1	C7	H14	110.880
C1	C7	H15	111.859	C1	C7	H17	111.515
C1	C8	H13	110.880	C1	C8	H16	111.859
C1	C8	H18	111.515	H2	C1	C6	105.289
H2	C1	C7	107.150	H2	C1	C8	107.150
S3	C5	C6	108.795	S3	C5	H9	108.553
S3	C5	H10	108.553	H4	S3	C5	96.833
C5	C6	H11	108.651	C5	C6	H12	108.651
C6	C1	C7	112.710	C6	C1	C8	112.710
C6	C5	H9	111.178	C6	C5	H10	111.178
C7	C1	C8	111.326	H9	C5	H10	108.512
H11	C6	H12	106.217	H13	C8	H16	107.055
H13	C8	H18	107.632	H14	C7	H15	107.055
H14	C7	H17	107.632	H15	C7	H17	107.678
H16	C8	H18	107.678

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.185
2	H	0.023
3	S	-0.121
4	H	0.087
5	C	-0.172
6	C	-0.023
7	C	-0.041
8	C	-0.041
9	H	0.077
10	H	0.077
11	H	0.043
12	H	0.043
13	H	0.039
14	H	0.039
15	H	0.038
16	H	0.038
17	H	0.039
18	H	0.039

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

	x	y	z	Total
	1.492	-0.816	0.000	1.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.311	3.173	0.000
y	3.173	-44.746	0.000
z	0.000	0.000	-48.574

Traceless
	x	y	z
x	-3.651	3.173	0.000
y	3.173	4.697	0.000
z	0.000	0.000	-1.045

Polar
3z²-r²	-2.090
x²-y²	-5.565
xy	3.173
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>	311.460
(<r²>)^1/2	17.648

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

using model chemistry: B3PW91/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/cc-pVDZ

States and conformations

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