CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-594.718397
Energy at 298.15K	-594.731472
HF Energy	-593.857348
Nuclear repulsion energy	302.658943

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3012	58.73
2	A'	3215	3011	41.40
3	A'	3160	2959	22.26
4	A'	3121	2923	2.98
5	A'	3118	2920	36.07
6	A'	3107	2910	6.99
7	A'	2825	2645	14.06
8	A'	1570	1471	6.43
9	A'	1566	1467	7.32
10	A'	1552	1453	2.01
11	A'	1542	1444	6.46
12	A'	1473	1380	5.01
13	A'	1435	1344	1.74
14	A'	1396	1307	19.68
15	A'	1313	1230	12.76
16	A'	1251	1171	1.13
17	A'	1182	1107	3.14
18	A'	1059	991	0.39
19	A'	1024	959	2.44
20	A'	913	855	1.39
21	A'	812	760	1.39
22	A'	801	750	3.15
23	A'	540	505	0.87
24	A'	389	364	0.42
25	A'	273	256	0.56
26	A'	253	237	0.53
27	A'	193	180	1.90
28	A"	3229	3024	10.48
29	A"	3214	3009	17.93
30	A"	3211	3007	5.96
31	A"	3170	2968	12.89
32	A"	3118	2920	25.03
33	A"	1558	1459	0.59
34	A"	1545	1447	0.82
35	A"	1455	1362	7.27
36	A"	1416	1326	0.81
37	A"	1357	1271	0.06
38	A"	1257	1177	2.21
39	A"	1145	1072	0.41
40	A"	1020	955	0.08
41	A"	989	926	0.55
42	A"	952	892	0.17
43	A"	791	741	1.96
44	A"	379	355	0.04
45	A"	256	240	0.12
46	A"	182	171	17.80
47	A"	102	96	0.30
48	A"	52	49	7.57

Unscaled Zero Point Vibrational Energy (zpe) 36347.6 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 34039.5 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 MP2/6-31G**

A	B	C
0.19913	0.04034	0.03765

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.531	0.661	0.000
H2	1.898	1.693	0.000
S3	-2.524	-0.265	0.000
H4	-2.902	-1.543	0.000
C5	-0.727	-0.578	0.000
C6	0.000	0.762	0.000
C7	2.070	-0.016	1.259
C8	2.070	-0.016	-1.259
H9	-0.463	-1.156	0.884
H10	-0.463	-1.156	-0.884
H11	-0.316	1.332	-0.877
H12	-0.316	1.332	0.877
H13	3.158	0.046	-1.291
H14	3.158	0.046	1.291
H15	1.802	-1.072	1.287
H16	1.802	-1.072	-1.287
H17	1.678	0.457	2.160
H18	1.678	0.457	-2.160

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0949	4.1602	4.9508	2.5760	1.5348	1.5273	1.5273	2.8397	2.8397	2.1527	2.1527	2.1661	2.1661	2.1757	2.1757	2.1743	2.1743
H2	1.0949		4.8367	5.7887	3.4712	2.1144	2.1290	2.1290	3.8047	3.8047	2.4091	2.4091	2.4427	2.4427	3.0513	3.0513	2.4979	2.4979
S3	4.1602	4.8367		1.3319	1.8246	2.7252	4.7703	4.7703	2.4128	2.4128	2.8632	2.8632	5.8356	5.8356	4.5851	4.5851	4.7800	4.7800
H4	4.9508	5.7887	1.3319		2.3793	3.7055	5.3514	5.3514	2.6222	2.6222	3.9650	3.9650	6.3965	6.3965	4.8993	4.8993	5.4444	5.4444
C5	2.5760	3.4712	1.8246	2.3793		1.5244	3.1183	3.1183	1.0884	1.0884	2.1422	2.1422	4.1413	4.1413	2.8800	2.8800	3.3943	3.3943
C6	1.5348	2.1144	2.7252	3.7055	1.5244		2.5445	2.5445	2.1620	2.1620	1.0933	1.0933	3.4862	3.4862	2.8751	2.8751	2.7521	2.7521
C7	1.5273	2.1290	4.7703	5.3514	3.1183	2.5445		2.5173	2.8037	3.5088	3.4749	2.7673	2.7731	1.0901	1.0904	2.7691	1.0905	3.4731
C8	1.5273	2.1290	4.7703	5.3514	3.1183	2.5445	2.5173		3.5088	2.8037	2.7673	3.4749	1.0901	2.7731	2.7691	1.0904	3.4731	1.0905
H9	2.8397	3.8047	2.4128	2.6222	1.0884	2.1620	2.8037	3.5088		1.7680	3.0523	2.4929	4.3925	3.8377	2.3026	3.1389	2.9694	4.0564
H10	2.8397	3.8047	2.4128	2.6222	1.0884	2.1620	3.5088	2.8037	1.7680		2.4929	3.0523	3.8377	4.3925	3.1389	2.3026	4.0564	2.9694
H11	2.1527	2.4091	2.8632	3.9650	2.1422	1.0933	3.4749	2.7673	3.0523	2.4929		1.7546	3.7279	4.2929	3.8668	3.2305	3.7374	2.5276
H12	2.1527	2.4091	2.8632	3.9650	2.1422	1.0933	2.7673	3.4749	2.4929	3.0523	1.7546		4.2929	3.7279	3.2305	3.8668	2.5276	3.7374
H13	2.1661	2.4427	5.8356	6.3965	4.1413	3.4862	2.7731	1.0901	4.3925	3.8377	3.7279	4.2929		2.5828	3.1205	1.7577	3.7775	1.7644
H14	2.1661	2.4427	5.8356	6.3965	4.1413	3.4862	1.0901	2.7731	3.8377	4.3925	4.2929	3.7279	2.5828		1.7577	3.1205	1.7644	3.7775
H15	2.1757	3.0513	4.5851	4.8993	2.8800	2.8751	1.0904	2.7691	2.3026	3.1389	3.8668	3.2305	3.1205	1.7577		2.5739	1.7652	3.7728
H16	2.1757	3.0513	4.5851	4.8993	2.8800	2.8751	2.7691	1.0904	3.1389	2.3026	3.2305	3.8668	1.7577	3.1205	2.5739		3.7728	1.7652
H17	2.1743	2.4979	4.7800	5.4444	3.3943	2.7521	1.0905	3.4731	2.9694	4.0564	3.7374	2.5276	3.7775	1.7644	1.7652	3.7728		4.3195
H18	2.1743	2.4979	4.7800	5.4444	3.3943	2.7521	3.4731	1.0905	4.0564	2.9694	2.5276	3.7374	1.7644	3.7775	3.7728	1.7652	4.3195

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	114.714	C1	C6	H11	108.832
C1	C6	H12	108.832	C1	C7	H14	110.592
C1	C7	H15	111.345	C1	C7	H17	111.226
C1	C8	H13	110.592	C1	C8	H16	111.345
C1	C8	H18	111.226	H2	C1	C6	105.817
H2	C1	C7	107.419	H2	C1	C8	107.419
S3	C5	C6	108.595	S3	C5	H9	109.228
S3	C5	H10	109.228	H4	S3	C5	96.590
C5	C6	H11	108.721	C5	C6	H12	108.721
C6	C1	C7	112.399	C6	C1	C8	112.399
C6	C5	H9	110.570	C6	C5	H10	110.570
C7	C1	C8	110.998	H9	C5	H10	108.627
H11	C6	H12	106.727	H13	C8	H16	107.436
H13	C8	H18	108.016	H14	C7	H15	107.436
H14	C7	H17	108.016	H15	C7	H17	108.072
H16	C8	H18	108.072

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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