CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.681909
Energy at 298.15K	-594.694890
HF Energy	-593.835520
Nuclear repulsion energy	305.799056

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	2999	16.01
2	A	3187	2992	24.37
3	A	3180	2985	42.16
4	A	3175	2980	36.12
5	A	3171	2976	19.15
6	A	3125	2933	25.83
7	A	3122	2930	14.28
8	A	3100	2910	19.29
9	A	3097	2906	24.26
10	A	3085	2896	19.26
11	A	3078	2889	4.62
12	A	2756	2587	22.73
13	A	1570	1473	9.15
14	A	1563	1467	1.78
15	A	1562	1466	13.35
16	A	1559	1463	0.03
17	A	1552	1457	2.77
18	A	1544	1449	7.06
19	A	1479	1388	2.02
20	A	1477	1386	12.45
21	A	1448	1359	1.58
22	A	1438	1350	2.64
23	A	1381	1296	0.87
24	A	1363	1279	14.40
25	A	1327	1245	4.28
26	A	1280	1201	6.12
27	A	1227	1151	0.61
28	A	1194	1120	3.35
29	A	1139	1070	1.34
30	A	1090	1023	0.37
31	A	1070	1004	2.10
32	A	1016	953	5.40
33	A	980	920	1.44
34	A	936	879	4.18
35	A	906	851	0.93
36	A	828	777	0.17
37	A	820	770	5.76
38	A	752	706	1.33
39	A	472	443	0.12
40	A	415	390	0.05
41	A	397	372	0.92
42	A	265	248	0.28
43	A	251	236	0.15
44	A	218	204	0.11
45	A	210	197	1.77
46	A	161	151	18.34
47	A	101	95	1.04
48	A	60	56	7.10

Unscaled Zero Point Vibrational Energy (zpe) 36159.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 33939.2 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 MP3/6-31G*

A	B	C
0.14909	0.05032	0.04020

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.902	0.010
H2	-1.009	2.100	-0.340
H3	0.044	2.125	1.083
H4	0.683	2.596	-0.502
S5	-2.209	-0.403	-0.158
H6	-2.666	-1.521	0.432
C7	-0.490	-0.544	0.460
H8	-0.470	-0.354	1.539
H9	-0.147	-1.565	0.283
C10	0.434	0.453	-0.248
H11	0.371	0.258	-1.328
C12	2.502	-1.104	-0.197
H13	3.569	-1.128	0.044
H14	2.029	-1.936	0.334
H15	2.397	-1.288	-1.272
C16	1.894	0.247	0.185
H17	2.494	1.045	-0.271
H18	1.968	0.395	1.272

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0935	1.0964	1.0947	3.2033	4.3643	2.5365	2.7669	3.4808	1.5319	2.1504	3.9114	4.6755	4.3494	4.1864	2.5153	2.6445	2.7751
H2	1.0935		1.7701	1.7698	2.7825	4.0566	2.8110	3.1373	3.8159	2.1912	2.5044	4.7552	5.6145	5.0960	4.8935	3.4839	3.6589	3.7898
H3	1.0964	1.7701		1.7728	3.6072	4.5893	2.7922	2.5727	3.7802	2.1723	3.0668	4.2554	4.9079	4.5818	4.7678	2.7852	3.0007	2.5940
H4	1.0947	1.7698	1.7728		4.1803	5.3882	3.4869	3.7678	4.3141	2.1717	2.4984	4.1342	4.7428	4.8005	4.3144	2.7306	2.3958	3.1048
S5	3.2033	2.7825	3.6072	4.1803		1.3441	1.8331	2.4304	2.4078	2.7799	2.9091	4.7631	5.8271	4.5336	4.8208	4.1693	4.9226	4.4867
H6	4.3643	4.0566	4.5893	5.3882	1.3441		2.3858	2.7216	2.5241	3.7375	3.9352	5.2226	6.2594	4.7142	5.3470	4.8975	5.8056	5.0842
C7	2.5365	2.8110	2.7922	3.4869	1.8331	2.3858		1.0951	1.0912	1.5327	2.1408	3.1137	4.1215	2.8804	3.4478	2.5271	3.4587	2.7530
H8	2.7669	3.1373	2.5727	3.7678	2.4304	2.7216	1.0951		1.7740	2.1591	3.0498	3.5227	4.3759	3.1939	4.1223	2.7905	3.7445	2.5646
H9	3.4808	3.8159	3.7802	4.3141	2.4078	2.5241	1.0912	1.7740		2.1657	2.4871	2.7307	3.7489	2.2076	2.9940	2.7310	3.7536	3.0478
C10	1.5319	2.1912	2.1723	2.1717	2.7799	3.7375	1.5327	2.1591	2.1657		1.0993	2.5894	3.5235	2.9309	2.8168	1.5375	2.1437	2.1600
H11	2.1504	2.5044	3.0668	2.4984	2.9091	3.9352	2.1408	3.0498	2.4871	1.0993		2.7707	3.7461	3.2132	2.5494	2.1474	2.4987	3.0540
C12	3.9114	4.7552	4.2554	4.1342	4.7631	5.2226	3.1137	3.5227	2.7307	2.5894	2.7707		1.0944	1.0939	1.0955	1.5302	2.1504	2.1658
H13	4.6755	5.6145	4.9079	4.7428	5.8271	6.2594	4.1215	4.3759	3.7489	3.5235	3.7461	1.0944		1.7630	1.7697	2.1714	2.4446	2.5279
H14	4.3494	5.0960	4.5818	4.8005	4.5336	4.7142	2.8804	3.1939	2.2076	2.9309	3.2132	1.0939	1.7630		1.7700	2.1922	3.0768	2.5135
H15	4.1864	4.8935	4.7678	4.3144	4.8208	5.3470	3.4478	4.1223	2.9940	2.8168	2.5494	1.0955	1.7697	1.7700		2.1754	2.5403	3.0802
C16	2.5153	3.4839	2.7852	2.7306	4.1693	4.8975	2.5271	2.7905	2.7310	1.5375	2.1474	1.5302	2.1714	2.1922	2.1754		1.0972	1.0989
H17	2.6445	3.6589	3.0007	2.3958	4.9226	5.8056	3.4587	3.7445	3.7536	2.1437	2.4987	2.1504	2.4446	3.0768	2.5403	1.0972		1.7548
H18	2.7751	3.7898	2.5940	3.1048	4.4867	5.0842	2.7530	2.5646	3.0478	2.1600	3.0540	2.1658	2.5279	2.5135	3.0802	1.0989	1.7548

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.722	C1	C10	H11	108.504
C1	C10	C16	110.070	H2	C1	H3	107.858
H2	C1	H4	107.950	H2	C1	C10	112.069
H3	C1	H4	108.006	H3	C1	C10	110.380
H4	C1	C10	110.437	S5	C7	H8	109.614
S5	C7	H9	108.162	S5	C7	C10	111.051
H6	S5	C7	96.119	C7	C10	H11	107.713
C7	C10	C16	110.794	H8	C7	H9	108.474
H8	C7	C10	109.373	H9	C7	C10	110.119
C10	C16	C12	115.153	C10	C16	H17	107.734
C10	C16	H18	108.892	H11	C10	C16	107.904
C12	C16	H17	108.743	C12	C16	H18	109.844
H13	C12	H14	107.348	H13	C12	H15	107.823
H13	C12	C16	110.547	H14	C12	H15	107.883
H14	C12	C16	112.254	H15	C12	C16	110.805
H17	C16	H18	106.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: MP3/6-31G*

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, 2-methyl-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)