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	hartrees
Energy at 0K	-556.699528
Energy at 298.15K
HF Energy	-556.699528
Nuclear repulsion energy	224.207274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	31.88
2	A'	3073	3073	34.08
3	A'	3051	3051	39.18
4	A'	3046	3046	18.17
5	A'	3038	3038	4.77
6	A'	2719	2719	3.95
7	A'	1511	1511	8.16
8	A'	1498	1498	1.73
9	A'	1489	1489	0.89
10	A'	1485	1485	1.67
11	A'	1415	1415	2.99
12	A'	1403	1403	3.21
13	A'	1341	1341	5.83
14	A'	1253	1253	17.88
15	A'	1145	1145	1.90
16	A'	1088	1088	0.36
17	A'	1051	1051	0.14
18	A'	936	936	2.25
19	A'	860	860	0.89
20	A'	765	765	2.84
21	A'	391	391	0.66
22	A'	322	322	0.68
23	A'	152	152	1.21
24	A"	3129	3129	35.79
25	A"	3122	3122	27.37
26	A"	3088	3088	13.90
27	A"	3065	3065	1.34
28	A"	1500	1500	8.06
29	A"	1337	1337	0.31
30	A"	1310	1310	0.62
31	A"	1232	1232	0.61
32	A"	1077	1077	1.13
33	A"	929	929	1.64
34	A"	793	793	0.00
35	A"	740	740	4.32
36	A"	246	246	0.01
37	A"	181	181	13.22
38	A"	110	110	1.09
39	A"	94	94	3.56

Atom	x (Å)	y (Å)	z (Å)
S1	1.374	-1.840	0.000
C2	-0.232	-0.985	0.000
C3	0.000	0.515	0.000
C4	-1.301	1.306	0.000
C5	-1.075	2.809	0.000
H6	0.898	-3.093	0.000
H7	-0.795	-1.282	0.885
H8	-0.795	-1.282	-0.885
H9	0.595	0.789	-0.876
H10	0.595	0.789	0.876
H11	-1.895	1.024	0.874
H12	-1.895	1.024	-0.874
H13	-2.020	3.353	0.000
H14	-0.511	3.123	0.880
H15	-0.511	3.123	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8187	2.7265	4.1293	5.2545	1.3401	2.4076	2.4076	2.8784	2.8784	4.4331	4.4331	6.2034	5.3811	5.3811
C2	1.8187		1.5184	2.5286	3.8872	2.3911	1.0896	1.0896	2.1445	2.1445	2.7513	2.7513	4.6924	4.2106	4.2106
C3	2.7265	1.5184		1.5225	2.5333	3.7181	2.1547	2.1547	1.0935	1.0935	2.1480	2.1480	3.4831	2.7991	2.7991
C4	4.1293	2.5286	1.5225		1.5201	4.9179	2.7811	2.7811	2.1515	2.1515	1.0937	1.0937	2.1695	2.1677	2.1677
C5	5.2545	3.8872	2.5333	1.5201		6.2230	4.1947	4.1947	2.7633	2.7633	2.1498	2.1498	1.0901	1.0913	1.0913
H6	1.3401	2.3911	3.7181	4.9179	6.2230		2.6323	2.6323	3.9910	3.9910	5.0514	5.0514	7.0755	6.4338	6.4338
H7	2.4076	1.0896	2.1547	2.7811	4.1947	2.6323		1.7691	3.0525	2.4939	2.5550	3.1019	4.8747	4.4134	4.7532
H8	2.4076	1.0896	2.1547	2.7811	4.1947	2.6323	1.7691		2.4939	3.0525	3.1019	2.5550	4.8747	4.7532	4.4134
H9	2.8784	2.1445	1.0935	2.1515	2.7633	3.9910	3.0525	2.4939		1.7513	3.0522	2.5008	3.7652	3.1230	2.5825
H10	2.8784	2.1445	1.0935	2.1515	2.7633	3.9910	2.4939	3.0525	1.7513		2.5008	3.0522	3.7652	2.5825	3.1230
H11	4.4331	2.7513	2.1480	1.0937	2.1498	5.0514	2.5550	3.1019	3.0522	2.5008		1.7486	2.4904	2.5131	3.0651
H12	4.4331	2.7513	2.1480	1.0937	2.1498	5.0514	3.1019	2.5550	2.5008	3.0522	1.7486		2.4904	3.0651	2.5131
H13	6.2034	4.6924	3.4831	2.1695	1.0901	7.0755	4.8747	4.8747	3.7652	3.7652	2.4904	2.4904		1.7615	1.7615
H14	5.3811	4.2106	2.7991	2.1677	1.0913	6.4338	4.4134	4.7532	3.1230	2.5825	2.5131	3.0651	1.7615		1.7607
H15	5.3811	4.2106	2.7991	2.1677	1.0913	6.4338	4.7532	4.4134	2.5825	3.1230	3.0651	2.5131	1.7615	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.249	S1	C2	H7	109.177
S1	C2	H8	109.177	C2	S1	H6	97.239
C2	C3	C4	112.513	C2	C3	H9	109.304
C2	C3	H10	109.304	C3	C2	H7	110.336
C3	C2	H8	110.336	C3	C4	C5	112.734
C3	C4	H11	109.280	C3	C4	H12	109.280
C4	C3	H9	109.563	C4	C3	H10	109.563
C4	C5	H13	111.370	C4	C5	H14	111.152
C4	C5	H15	111.152	C5	C4	H11	109.589
C5	C4	H12	109.589	H7	C2	H8	108.542
H9	C3	H10	106.408	H11	C4	H12	106.154
H13	C5	H14	107.712	H13	C5	H15	107.712
H14	C5	H15	107.561

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.124
3	C	-0.101
4	C	-0.096
5	C	-0.244
6	H	0.092
7	H	0.093
8	H	0.093
9	H	0.072
10	H	0.072
11	H	0.056
12	H	0.056
13	H	0.080
14	H	0.074
15	H	0.074

	x	y	z	Total
	-1.698	0.296	0.000	1.724
CHELPG
AIM
ESP

	x	y	z
x	10.308	-1.629	0.000
y	-1.629	12.060	0.000
z	0.000	0.000	8.290

<r²>	260.176
(<r²>)^1/2	16.130

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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