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	hartrees
Energy at 0K	-556.655190
Energy at 298.15K
HF Energy	-556.655190
Nuclear repulsion energy	224.518478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2996	34.19
2	A'	3078	2946	34.53
3	A'	3054	2923	46.67
4	A'	3051	2920	14.98
5	A'	3042	2912	4.99
6	A'	2725	2608	4.96
7	A'	1511	1446	7.06
8	A'	1498	1433	1.49
9	A'	1488	1424	0.82
10	A'	1484	1421	1.67
11	A'	1411	1350	2.73
12	A'	1398	1338	3.25
13	A'	1333	1276	5.69
14	A'	1245	1192	18.47
15	A'	1142	1093	1.80
16	A'	1088	1041	0.37
17	A'	1050	1005	0.15
18	A'	933	893	2.09
19	A'	859	822	1.12
20	A'	761	729	3.15
21	A'	383	367	0.59
22	A'	317	303	0.79
23	A'	148	142	1.19
24	A"	3134	2999	32.59
25	A"	3124	2990	36.34
26	A"	3093	2960	14.91
27	A"	3069	2937	1.33
28	A"	1498	1434	7.63
29	A"	1332	1275	0.28
30	A"	1304	1248	0.73
31	A"	1228	1175	0.55
32	A"	1071	1026	0.98
33	A"	923	884	1.49
34	A"	788	754	0.00
35	A"	737	706	4.00
36	A"	242	232	0.00
37	A"	149	143	7.15
38	A"	102	98	0.23
39	A"	76	73	10.38

Atom	x (Å)	y (Å)	z (Å)
S1	1.368	-1.840	0.000
C2	-0.238	-0.983	0.000
C3	0.000	0.514	0.000
C4	-1.297	1.307	0.000
C5	-1.063	2.807	0.000
H6	0.890	-3.092	0.000
H7	-0.800	-1.277	0.883
H8	-0.800	-1.277	-0.883
H9	0.595	0.785	-0.874
H10	0.595	0.785	0.874
H11	-1.889	1.028	0.873
H12	-1.889	1.028	-0.873
H13	-2.002	3.356	0.000
H14	-0.498	3.115	0.879
H15	-0.498	3.115	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8200	2.7221	4.1233	5.2441	1.3402	2.4072	2.4072	2.8721	2.8721	4.4267	4.4267	6.1930	5.3672	5.3672
C2	1.8200		1.5157	2.5231	3.8789	2.3913	1.0873	1.0873	2.1406	2.1406	2.7449	2.7449	4.6841	4.1998	4.1998
C3	2.7221	1.5157		1.5201	2.5276	3.7137	2.1514	2.1514	1.0913	1.0913	2.1440	2.1440	3.4767	2.7908	2.7908
C4	4.1233	2.5231	1.5201		1.5181	4.9123	2.7762	2.7762	2.1480	2.1480	1.0915	1.0915	2.1670	2.1633	2.1633
C5	5.2441	3.8789	2.5276	1.5181		6.2136	4.1872	4.1872	2.7571	2.7571	2.1471	2.1471	1.0880	1.0892	1.0892
H6	1.3402	2.3913	3.7137	4.9123	6.2136		2.6318	2.6318	3.9847	3.9847	5.0458	5.0458	7.0667	6.4208	6.4208
H7	2.4072	1.0873	2.1514	2.7762	4.1872	2.6318		1.7665	3.0471	2.4893	2.5502	3.0964	4.8678	4.4032	4.7427
H8	2.4072	1.0873	2.1514	2.7762	4.1872	2.6318	1.7665		2.4893	3.0471	3.0964	2.5502	4.8678	4.7427	4.4032
H9	2.8721	2.1406	1.0913	2.1480	2.7571	3.9847	3.0471	2.4893		1.7483	3.0466	2.4959	3.7576	3.1143	2.5742
H10	2.8721	2.1406	1.0913	2.1480	2.7571	3.9847	2.4893	3.0471	1.7483		2.4959	3.0466	3.7576	2.5742	3.1143
H11	4.4267	2.7449	2.1440	1.0915	2.1471	5.0458	2.5502	3.0964	3.0466	2.4959		1.7459	2.4888	2.5086	3.0596
H12	4.4267	2.7449	2.1440	1.0915	2.1471	5.0458	3.0964	2.5502	2.4959	3.0466	1.7459		2.4888	3.0596	2.5086
H13	6.1930	4.6841	3.4767	2.1670	1.0880	7.0667	4.8678	4.8678	3.7576	3.7576	2.4888	2.4888		1.7586	1.7586
H14	5.3672	4.1998	2.7908	2.1633	1.0892	6.4208	4.4032	4.7427	3.1143	2.5742	2.5086	3.0596	1.7586		1.7575
H15	5.3672	4.1998	2.7908	2.1633	1.0892	6.4208	4.7427	4.4032	2.5742	3.1143	3.0596	2.5086	1.7586	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.039	S1	C2	H7	109.172
S1	C2	H8	109.172	C2	S1	H6	97.180
C2	C3	C4	112.425	C2	C3	H9	109.308
C2	C3	H10	109.308	C3	C2	H7	110.393
C3	C2	H8	110.393	C3	C4	C5	112.601
C3	C4	H11	109.261	C3	C4	H12	109.261
C4	C3	H9	109.585	C4	C3	H10	109.585
C4	C5	H13	111.444	C4	C5	H14	111.073
C4	C5	H15	111.073	C5	C4	H11	109.648
C5	C4	H12	109.648	H7	C2	H8	108.647
H9	C3	H10	106.452	H11	C4	H12	106.218
H13	C5	H14	107.752	H13	C5	H15	107.752
H14	C5	H15	107.570

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: B1B95/cc-pVTZ

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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Number	Element	Mulliken
1	S	-0.197
2	C	-0.212
3	C	-0.221
4	C	-0.211
5	C	-0.362
6	H	0.109
7	H	0.132
8	H	0.132
9	H	0.128
10	H	0.128
11	H	0.113
12	H	0.113
13	H	0.120
14	H	0.114
15	H	0.114

	x	y	z	Total
	-1.689	0.298	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	10.176	-1.595	0.000
y	-1.595	12.008	0.000
z	0.000	0.000	8.091

<r²>	259.349
(<r²>)^1/2	16.104

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)