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	hartrees
Energy at 0K	-556.534940
Energy at 298.15K
HF Energy	-556.534940
Nuclear repulsion energy	222.815884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2998	35.23
2	A'	3076	2943	38.32
3	A'	3055	2923	40.15
4	A'	3050	2918	14.63
5	A'	3040	2908	12.10
6	A'	2711	2594	26.94
7	A'	1535	1469	5.16
8	A'	1523	1457	1.49
9	A'	1514	1449	1.85
10	A'	1510	1444	1.47
11	A'	1437	1375	2.56
12	A'	1418	1356	5.70
13	A'	1356	1297	10.81
14	A'	1271	1216	25.96
15	A'	1148	1098	2.35
16	A'	1087	1040	0.57
17	A'	1052	1007	0.68
18	A'	940	899	3.48
19	A'	862	824	1.30
20	A'	757	724	3.85
21	A'	391	374	0.96
22	A'	321	307	1.04
23	A'	154	147	1.61
24	A"	3134	2998	53.46
25	A"	3129	2993	21.80
26	A"	3095	2961	15.97
27	A"	3071	2938	3.69
28	A"	1526	1460	7.71
29	A"	1348	1290	0.20
30	A"	1323	1265	0.82
31	A"	1242	1189	0.68
32	A"	1093	1045	1.10
33	A"	938	897	2.23
34	A"	800	766	0.02
35	A"	746	714	5.08
36	A"	252	241	0.03
37	A"	185	177	19.39
38	A"	112	108	1.17
39	A"	98	93	5.07

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.853	0.000
C2	-0.231	-0.987	0.000
C3	0.000	0.522	0.000
C4	-1.310	1.312	0.000
C5	-1.089	2.824	0.000
H6	0.900	-3.110	0.000
H7	-0.799	-1.283	0.888
H8	-0.799	-1.283	-0.888
H9	0.596	0.798	-0.880
H10	0.596	0.798	0.880
H11	-1.907	1.029	0.879
H12	-1.907	1.029	-0.879
H13	-2.041	3.365	0.000
H14	-0.524	3.142	0.885
H15	-0.524	3.142	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8350	2.7503	4.1589	5.2916	1.3481	2.4272	2.4272	2.9038	2.9038	4.4639	4.4639	6.2436	5.4208	5.4208
C2	1.8350		1.5260	2.5400	3.9056	2.4059	1.0953	1.0953	2.1553	2.1553	2.7647	2.7647	4.7133	4.2323	4.2323
C3	2.7503	1.5260		1.5304	2.5462	3.7420	2.1645	2.1645	1.0985	1.0985	2.1597	2.1597	3.5001	2.8145	2.8145
C4	4.1589	2.5400	1.5304		1.5272	4.9444	2.7906	2.7906	2.1618	2.1618	1.0991	1.0991	2.1789	2.1786	2.1786
C5	5.2916	3.9056	2.5462	1.5272		6.2583	4.2116	4.2116	2.7775	2.7775	2.1589	2.1589	1.0957	1.0966	1.0966
H6	1.3481	2.4059	3.7420	4.9444	6.2583		2.6483	2.6483	4.0183	4.0183	5.0777	5.0777	7.1121	6.4730	6.4730
H7	2.4272	1.0953	2.1645	2.7906	4.2116	2.6483		1.7761	3.0671	2.5060	2.5638	3.1137	4.8927	4.4334	4.7747
H8	2.4272	1.0953	2.1645	2.7906	4.2116	2.6483	1.7761		2.5060	3.0671	3.1137	2.5638	4.8927	4.7747	4.4334
H9	2.9038	2.1553	1.0985	2.1618	2.7775	4.0183	3.0671	2.5060		1.7605	3.0677	2.5133	3.7839	3.1403	2.5973
H10	2.9038	2.1553	1.0985	2.1618	2.7775	4.0183	2.5060	3.0671	1.7605		2.5133	3.0677	3.7839	2.5973	3.1403
H11	4.4639	2.7647	2.1597	1.0991	2.1589	5.0777	2.5638	3.1137	3.0677	2.5133		1.7575	2.4994	2.5245	3.0795
H12	4.4639	2.7647	2.1597	1.0991	2.1589	5.0777	3.1137	2.5638	2.5133	3.0677	1.7575		2.4994	3.0795	2.5245
H13	6.2436	4.7133	3.5001	2.1789	1.0957	7.1121	4.8927	4.8927	3.7839	3.7839	2.4994	2.4994		1.7701	1.7701
H14	5.4208	4.2323	2.8145	2.1786	1.0966	6.4730	4.4334	4.7747	3.1403	2.5973	2.5245	3.0795	1.7701		1.7695
H15	5.4208	4.2323	2.8145	2.1786	1.0966	6.4730	4.7747	4.4334	2.5973	3.1403	3.0795	2.5245	1.7701	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.489	S1	C2	H7	109.238
S1	C2	H8	109.238	C2	S1	H6	97.012
C2	C3	C4	112.413	C2	C3	H9	109.332
C2	C3	H10	109.332	C3	C2	H7	110.249
C3	C2	H8	110.249	C3	C4	C5	112.767
C3	C4	H11	109.344	C3	C4	H12	109.344
C4	C3	H9	109.542	C4	C3	H10	109.542
C4	C5	H13	111.282	C4	C5	H14	111.206
C4	C5	H15	111.206	C5	C4	H11	109.500
C5	C4	H12	109.500	H7	C2	H8	108.352
H9	C3	H10	106.505	H11	C4	H12	106.170
H13	C5	H14	107.695	H13	C5	H15	107.695
H14	C5	H15	107.576

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

using model chemistry: B3PW91/6-31G*

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	-0.088
2	C	-0.463
3	C	-0.315
4	C	-0.307
5	C	-0.509
6	H	0.102
7	H	0.197
8	H	0.197
9	H	0.178
10	H	0.178
11	H	0.161
12	H	0.161
13	H	0.170
14	H	0.169
15	H	0.169

	x	y	z	Total
	-1.874	0.214	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	8.844	-1.426	0.000
y	-1.426	10.408	0.000
z	0.000	0.000	7.168

<r²>	263.043
(<r²>)^1/2	16.219

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

using model chemistry: B3PW91/6-31G*

States and conformations

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