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	hartrees
Energy at 0K	-556.237455
Energy at 298.15K
HF Energy	-556.237455
Nuclear repulsion energy	221.368554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3036	28.68
2	A'	2978	2961	39.45
3	A'	2968	2951	33.37
4	A'	2959	2942	26.60
5	A'	2952	2935	5.65
6	A'	2612	2597	9.85
7	A'	1435	1427	4.08
8	A'	1422	1414	0.61
9	A'	1414	1405	1.45
10	A'	1410	1402	0.25
11	A'	1349	1341	1.73
12	A'	1340	1332	4.90
13	A'	1276	1269	4.23
14	A'	1188	1181	25.91
15	A'	1101	1095	1.02
16	A'	1061	1055	0.32
17	A'	1024	1018	0.22
18	A'	901	896	2.22
19	A'	824	820	0.95
20	A'	727	723	3.95
21	A'	381	379	0.66
22	A'	311	309	0.85
23	A'	148	147	1.18
24	A"	3046	3029	48.68
25	A"	3038	3020	17.96
26	A"	3005	2987	17.07
27	A"	2983	2966	1.81
28	A"	1421	1413	6.74
29	A"	1279	1272	0.26
30	A"	1253	1246	0.55
31	A"	1176	1169	0.78
32	A"	1025	1019	0.81
33	A"	890	885	1.97
34	A"	768	764	0.01
35	A"	729	725	4.73
36	A"	250	248	0.00
37	A"	176	175	14.15
38	A"	112	112	1.64
39	A"	97	97	3.32

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.875	0.000
C2	-0.244	-0.988	0.000
C3	0.000	0.523	0.000
C4	-1.303	1.333	0.000
C5	-1.066	2.846	0.000
H6	0.863	-3.141	0.000
H7	-0.821	-1.287	0.899
H8	-0.821	-1.287	-0.899
H9	0.609	0.796	-0.890
H10	0.609	0.796	0.890
H11	-1.911	1.050	0.888
H12	-1.911	1.050	-0.888
H13	-2.021	3.407	0.000
H14	-0.490	3.163	0.894
H15	-0.490	3.163	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8496	2.7653	4.1812	5.3156	1.3670	2.4482	2.4482	2.9182	2.9182	4.4908	4.4908	6.2817	5.4471	5.4471
C2	1.8496		1.5299	2.5510	3.9205	2.4211	1.1096	1.1096	2.1686	2.1686	2.7787	2.7787	4.7408	4.2534	4.2534
C3	2.7653	1.5299		1.5347	2.5559	3.7635	2.1813	2.1813	1.1127	1.1127	2.1726	2.1726	3.5225	2.8308	2.8308
C4	4.1812	2.5510	1.5347		1.5312	4.9708	2.8120	2.8120	2.1768	2.1768	1.1129	1.1129	2.1951	2.1935	2.1935
C5	5.3156	3.9205	2.5559	1.5312		6.2895	4.2367	4.2367	2.7926	2.7926	2.1743	2.1743	1.1085	1.1101	1.1101
H6	1.3670	2.4211	3.7635	4.9708	6.2895		2.6611	2.6611	4.0441	4.0441	5.1040	5.1040	7.1553	6.5093	6.5093
H7	2.4482	1.1096	2.1813	2.8120	4.2367	2.6611		1.7987	3.0964	2.5272	2.5792	3.1381	4.9284	4.4629	4.8098
H8	2.4482	1.1096	2.1813	2.8120	4.2367	2.6611	1.7987		2.5272	3.0964	3.1381	2.5792	4.9284	4.8098	4.4629
H9	2.9182	2.1686	1.1127	2.1768	2.7926	4.0441	3.0964	2.5272		1.7799	3.0952	2.5334	3.8120	3.1615	2.6100
H10	2.9182	2.1686	1.1127	2.1768	2.7926	4.0441	2.5272	3.0964	1.7799		2.5334	3.0952	3.8120	2.6100	3.1615
H11	4.4908	2.7787	2.1726	1.1129	2.1743	5.1040	2.5792	3.1381	3.0952	2.5334		1.7765	2.5214	2.5468	3.1086
H12	4.4908	2.7787	2.1726	1.1129	2.1743	5.1040	3.1381	2.5792	2.5334	3.0952	1.7765		2.5214	3.1086	2.5468
H13	6.2817	4.7408	3.5225	2.1951	1.1085	7.1553	4.9284	4.9284	3.8120	3.8120	2.5214	2.5214		1.7902	1.7902
H14	5.4471	4.2534	2.8308	2.1935	1.1101	6.5093	4.4629	4.8098	3.1615	2.6100	2.5468	3.1086	1.7902		1.7885
H15	5.4471	4.2534	2.8308	2.1935	1.1101	6.5093	4.8098	4.4629	2.6100	3.1615	3.1086	2.5468	1.7902	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.461	S1	C2	H7	109.074
S1	C2	H8	109.074	C2	S1	H6	96.498
C2	C3	C4	112.693	C2	C3	H9	109.277
C2	C3	H10	109.277	C3	C2	H7	110.452
C3	C2	H8	110.452	C3	C4	C5	112.955
C3	C4	H11	109.247	C3	C4	H12	109.247
C4	C3	H9	109.584	C4	C3	H10	109.584
C4	C5	H13	111.519	C4	C5	H14	111.296
C4	C5	H15	111.296	C5	C4	H11	109.624
C5	C4	H12	109.624	H7	C2	H8	108.292
H9	C3	H10	106.216	H11	C4	H12	105.899
H13	C5	H14	107.594	H13	C5	H15	107.594
H14	C5	H15	107.332

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.114
2	C	-0.141
3	C	-0.038
4	C	-0.076
5	C	-0.049
6	H	0.083
7	H	0.060
8	H	0.060
9	H	0.035
10	H	0.035
11	H	0.024
12	H	0.024
13	H	0.029
14	H	0.034
15	H	0.034

	x	y	z	Total
	-1.616	0.214	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	9.579	-1.539	0.000
y	-1.539	11.686	0.000
z	0.000	0.000	7.398

<r²>	265.744
(<r²>)^1/2	16.302

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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