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	hartrees
Energy at 0K	-554.704856
Energy at 298.15K
HF Energy	-554.704856
Nuclear repulsion energy	221.472739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3257	2941	64.60
2	A'	3253	2937	20.24
3	A'	3196	2886	30.11
4	A'	3185	2876	23.23
5	A'	3175	2867	35.15
6	A'	2682	2421	55.38
7	A'	1670	1508	8.36
8	A'	1657	1496	1.01
9	A'	1653	1493	2.86
10	A'	1643	1484	4.28
11	A'	1581	1427	3.47
12	A'	1539	1390	4.36
13	A'	1493	1348	16.68
14	A'	1410	1273	36.24
15	A'	1241	1120	4.97	12.63	0.24	0.39
16	A'	1150	1038	1.58
17	A'	1106	999	1.00
18	A'	999	902	2.51
19	A'	894	807	5.46
20	A'	751	678	13.89
21	A'	423	382	1.36
22	A'	341	307	2.73
23	A'	164	148	2.52
24	A"	3318	2996	24.62
25	A"	3257	2941	85.26
26	A"	3237	2923	6.19
27	A"	3202	2892	7.82
28	A"	1657	1496	8.30
29	A"	1465	1323	0.09
30	A"	1445	1304	0.80
31	A"	1366	1234	0.32
32	A"	1197	1081	0.38
33	A"	1030	930	1.56
34	A"	880	794	0.01
35	A"	815	736	4.45
36	A"	255	230	0.01
37	A"	175	158	25.75
38	A"	115	104	4.68
39	A"	100	90	6.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.378	-1.901	0.000
C2	-0.268	-0.966	0.000
C3	0.000	0.535	0.000
C4	-1.303	1.346	0.000
C5	-1.051	2.857	0.000
H6	0.891	-3.165	0.000
H7	-0.817	-1.263	0.880
H8	-0.817	-1.263	-0.880
H9	0.591	0.797	-0.872
H10	0.591	0.797	0.872
H11	-1.895	1.078	0.871
H12	-1.895	1.078	-0.871
H13	-1.985	3.407	0.000
H14	-0.488	3.158	0.877
H15	-0.488	3.158	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8922	2.7981	4.2102	5.3415	1.3548	2.4490	2.4490	2.9423	2.9423	4.5099	4.5099	6.2837	5.4630	5.4630
C2	1.8922		1.5245	2.5333	3.9021	2.4855	1.0794	1.0794	2.1461	2.1461	2.7538	2.7538	4.6986	4.2223	4.2223
C3	2.7981	1.5245		1.5347	2.5488	3.8056	2.1621	2.1621	1.0853	1.0853	2.1549	2.1549	3.4919	2.8090	2.8090
C4	4.2102	2.5333	1.5347		1.5311	5.0162	2.7963	2.7963	2.1558	2.1558	1.0868	1.0868	2.1714	2.1717	2.1717
C5	5.3415	3.9021	2.5488	1.5311		6.3271	4.2192	4.2192	2.7747	2.7747	2.1526	2.1526	1.0841	1.0849	1.0849
H6	1.3548	2.4855	3.8056	5.0162	6.3271		2.7035	2.7035	4.0680	4.0680	5.1498	5.1498	7.1742	6.5312	6.5312
H7	2.4490	1.0794	2.1621	2.7963	4.2192	2.7035		1.7607	3.0491	2.4955	2.5772	3.1159	4.8943	4.4338	4.7692
H8	2.4490	1.0794	2.1621	2.7963	4.2192	2.7035	1.7607		2.4955	3.0491	3.1159	2.5772	4.8943	4.7692	4.4338
H9	2.9423	2.1461	1.0853	2.1558	2.7747	4.0680	3.0491	2.4955		1.7433	3.0488	2.5017	3.7697	3.1299	2.5962
H10	2.9423	2.1461	1.0853	2.1558	2.7747	4.0680	2.4955	3.0491	1.7433		2.5017	3.0488	3.7697	2.5962	3.1299
H11	4.5099	2.7538	2.1549	1.0868	2.1526	5.1498	2.5772	3.1159	3.0488	2.5017		1.7419	2.4888	2.5116	3.0597
H12	4.5099	2.7538	2.1549	1.0868	2.1526	5.1498	3.1159	2.5772	2.5017	3.0488	1.7419		2.4888	3.0597	2.5116
H13	6.2837	4.6986	3.4919	2.1714	1.0841	7.1742	4.8943	4.8943	3.7697	3.7697	2.4888	2.4888		1.7527	1.7527
H14	5.4630	4.2223	2.8090	2.1717	1.0849	6.5312	4.4338	4.7692	3.1299	2.5962	2.5116	3.0597	1.7527		1.7533
H15	5.4630	4.2223	2.8090	2.1717	1.0849	6.5312	4.7692	4.4338	2.5962	3.1299	3.0597	2.5116	1.7527	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.490	S1	C2	H7	107.849
S1	C2	H8	107.849	C2	S1	H6	98.545
C2	C3	C4	111.808	C2	C3	H9	109.488
C2	C3	H10	109.488	C3	C2	H7	111.121
C3	C2	H8	111.121	C3	C4	C5	112.478
C3	C4	H11	109.385	C3	C4	H12	109.385
C4	C3	H9	109.539	C4	C3	H10	109.539
C4	C5	H13	111.103	C4	C5	H14	111.080
C4	C5	H15	111.080	C5	C4	H11	109.448
C5	C4	H12	109.448	H7	C2	H8	109.299
H9	C3	H10	106.852	H11	C4	H12	106.518
H13	C5	H14	107.810	H13	C5	H15	107.810
H14	C5	H15	107.803

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

using model chemistry: HF/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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Number	Element	Mulliken
1	S	0.029
2	C	-0.537
3	C	-0.292
4	C	-0.299
5	C	-0.451
6	H	0.037
7	H	0.196
8	H	0.196
9	H	0.175
10	H	0.175
11	H	0.154
12	H	0.154
13	H	0.156
14	H	0.154
15	H	0.154

	x	y	z	Total
	-2.313	0.297	0.000	2.332
CHELPG
AIM
ESP

	x	y	z
x	8.665	-1.514	0.000
y	-1.514	10.240	0.000
z	0.000	0.000	6.720

<r²>	267.942
(<r²>)^1/2	16.369

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

using model chemistry: HF/6-31G

States and conformations

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