CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-595.526440
Energy at 298.15K
HF Energy	-595.258186
Nuclear repulsion energy	301.072565

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2988	76.72
2	A'	3148	2987	47.75
3	A'	3114	2955	24.75
4	A'	3077	2919	2.36
5	A'	3071	2913	34.66
6	A'	3052	2895	13.90
7	A'	2729	2589	25.93
8	A'	1562	1482	7.81
9	A'	1559	1479	7.24
10	A'	1545	1466	0.79
11	A'	1536	1457	7.94
12	A'	1470	1395	5.52
13	A'	1430	1356	0.80
14	A'	1384	1313	23.98
15	A'	1305	1238	14.31
16	A'	1237	1173	1.89
17	A'	1170	1110	3.28
18	A'	1043	989	0.60
19	A'	1006	955	2.23
20	A'	892	846	0.96
21	A'	794	753	1.08
22	A'	772	732	5.88
23	A'	533	505	0.85
24	A'	385	366	0.50
25	A'	263	250	0.77
26	A'	250	237	0.64
27	A'	189	180	1.89
28	A"	3172	3009	16.25
29	A"	3147	2985	19.06
30	A"	3142	2981	7.48
31	A"	3110	2950	14.47
32	A"	3072	2914	28.46
33	A"	1549	1470	0.76
34	A"	1537	1459	0.73
35	A"	1451	1376	7.56
36	A"	1409	1337	1.83
37	A"	1350	1281	0.05
38	A"	1246	1182	2.49
39	A"	1129	1071	0.17
40	A"	1003	951	0.24
41	A"	982	932	0.66
42	A"	947	898	0.18
43	A"	787	747	2.50
44	A"	375	355	0.02
45	A"	248	236	0.20
46	A"	194	184	18.67
47	A"	102	97	0.68
48	A"	61	58	6.98

Unscaled Zero Point Vibrational Energy (zpe) 35837.5 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 33999.0 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.19788	0.03982	0.03716

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-0.442	0.000
H2	2.547	0.138	0.000
S3	-2.148	1.375	0.000
H4	-3.253	0.607	0.000
C5	-0.930	0.001	0.000
C6	0.478	0.597	0.000
C7	1.615	-1.310	1.263
C8	1.615	-1.310	-1.263
H9	-1.088	-0.616	0.887
H10	-1.088	-0.616	-0.887
H11	0.588	1.241	-0.880
H12	0.588	1.241	0.880
H13	2.505	-1.947	-1.293
H14	2.505	-1.947	1.293
H15	0.741	-1.967	1.300
H16	0.741	-1.967	-1.300
H17	1.612	-0.694	2.169
H18	1.612	-0.694	-2.169

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0978	4.1788	4.9799	2.5832	1.5402	1.5327	1.5327	2.8498	2.8498	2.1594	2.1594	2.1742	2.1742	2.1866	2.1866	2.1832	2.1832
H2	1.0978		4.8555	5.8193	3.4798	2.1197	2.1357	2.1357	3.8167	3.8167	2.4148	2.4148	2.4535	2.4535	3.0637	3.0637	2.5040	2.5040
S3	4.1788	4.8555		1.3458	1.8364	2.7387	4.7923	4.7923	2.4240	2.4240	2.8769	2.8769	5.8611	5.8611	4.6049	4.6049	4.8086	4.8086
H4	4.9799	5.8193	1.3458		2.4010	3.7309	5.3823	5.3823	2.6405	2.6405	3.9911	3.9911	6.4299	6.4299	4.9261	4.9261	5.4831	5.4831
C5	2.5832	3.4798	1.8364	2.4010		1.5285	3.1290	3.1290	1.0918	1.0918	2.1485	2.1485	4.1545	4.1545	2.8902	2.8902	3.4127	3.4127
C6	1.5402	2.1197	2.7387	3.7309	1.5285		2.5542	2.5542	2.1697	2.1697	1.0963	1.0963	3.4997	3.4997	2.8866	2.8866	2.7669	2.7669
C7	1.5327	2.1357	4.7923	5.3823	3.1290	2.5542		2.5265	2.8155	3.5226	3.4867	2.7768	2.7804	1.0943	1.0947	2.7868	1.0947	3.4866
C8	1.5327	2.1357	4.7923	5.3823	3.1290	2.5542	2.5265		3.5226	2.8155	2.7768	3.4867	1.0943	2.7804	2.7868	1.0947	3.4866	1.0947
H9	2.8498	3.8167	2.4240	2.6405	1.0918	2.1697	2.8155	3.5226		1.7737	3.0624	2.5013	4.4074	3.8521	2.3105	3.1543	2.9894	4.0779
H10	2.8498	3.8167	2.4240	2.6405	1.0918	2.1697	3.5226	2.8155	1.7737		2.5013	3.0624	3.8521	4.4074	3.1543	2.3105	4.0779	2.9894
H11	2.1594	2.4148	2.8769	3.9911	2.1485	1.0963	3.4867	2.7768	3.0624	2.5013		1.7599	3.7427	4.3080	3.8820	3.2396	3.7535	2.5409
H12	2.1594	2.4148	2.8769	3.9911	2.1485	1.0963	2.7768	3.4867	2.5013	3.0624	1.7599		4.3080	3.7427	3.2396	3.8820	2.5409	3.7535
H13	2.1742	2.4535	5.8611	6.4299	4.1545	3.4997	2.7804	1.0943	4.4074	3.8521	3.7427	4.3080		2.5858	3.1359	1.7641	3.7877	1.7697
H14	2.1742	2.4535	5.8611	6.4299	4.1545	3.4997	1.0943	2.7804	3.8521	4.4074	4.3080	3.7427	2.5858		1.7641	3.1359	1.7697	3.7877
H15	2.1866	3.0637	4.6049	4.9261	2.8902	2.8866	1.0947	2.7868	2.3105	3.1543	3.8820	3.2396	3.1359	1.7641		2.5997	1.7705	3.7960
H16	2.1866	3.0637	4.6049	4.9261	2.8902	2.8866	2.7868	1.0947	3.1543	2.3105	3.2396	3.8820	1.7641	3.1359	2.5997		3.7960	1.7705
H17	2.1832	2.5040	4.8086	5.4831	3.4127	2.7669	1.0947	3.4866	2.9894	4.0779	3.7535	2.5409	3.7877	1.7697	1.7705	3.7960		4.3371
H18	2.1832	2.5040	4.8086	5.4831	3.4127	2.7669	3.4866	1.0947	4.0779	2.9894	2.5409	3.7535	1.7697	3.7877	3.7960	1.7705	4.3371

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	114.659	C1	C6	H11	108.808
C1	C6	H12	108.808	C1	C7	H14	110.602
C1	C7	H15	111.572	C1	C7	H17	111.293
C1	C8	H13	110.602	C1	C8	H16	111.572
C1	C8	H18	111.293	H2	C1	C6	105.714
H2	C1	C7	107.408	H2	C1	C8	107.408
S3	C5	C6	108.610	S3	C5	H9	109.091
S3	C5	H10	109.091	H4	S3	C5	96.751
C5	C6	H11	108.759	C5	C6	H12	108.759
C6	C1	C7	112.447	C6	C1	C8	112.447
C6	C5	H9	110.688	C6	C5	H10	110.688
C7	C1	C8	111.015	H9	C5	H10	108.644
H11	C6	H12	106.761	H13	C8	H16	107.389
H13	C8	H18	107.888	H14	C7	H15	107.389
H14	C7	H17	107.888	H15	C7	H17	107.926
H16	C8	H18	107.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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