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	hartrees
Energy at 0K	-556.270652
Energy at 298.15K
HF Energy	-556.270652
Nuclear repulsion energy	221.913764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3007	40.82
2	A'	2982	2951	48.26
3	A'	2966	2935	43.17
4	A'	2958	2928	19.30
5	A'	2948	2918	9.11
6	A'	2552	2525	17.97
7	A'	1478	1463	8.76
8	A'	1465	1450	2.27
9	A'	1452	1437	0.71
10	A'	1449	1434	1.61
11	A'	1377	1362	3.61
12	A'	1353	1339	6.32
13	A'	1302	1289	14.86
14	A'	1226	1214	25.78
15	A'	1109	1097	2.66
16	A'	1054	1043	0.79
17	A'	1021	1010	0.61
18	A'	907	897	3.31
19	A'	826	818	0.98
20	A'	724	717	4.11
21	A'	381	377	0.79
22	A'	311	307	0.88
23	A'	148	146	1.47
24	A"	3037	3006	71.48
25	A"	3032	3001	16.79
26	A"	2998	2967	15.80
27	A"	2974	2943	2.77
28	A"	1470	1455	10.02
29	A"	1306	1292	0.21
30	A"	1281	1268	1.33
31	A"	1199	1186	1.41
32	A"	1056	1045	3.16
33	A"	907	898	3.78
34	A"	776	768	0.41
35	A"	724	716	5.71
36	A"	244	241	0.03
37	A"	186	184	20.09
38	A"	110	109	1.77
39	A"	92	91	3.14

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.865	0.000
C2	-0.239	-0.988	0.000
C3	0.000	0.522	0.000
C4	-1.309	1.323	0.000
C5	-1.078	2.837	0.000
H6	0.878	-3.130	0.000
H7	-0.809	-1.285	0.894
H8	-0.809	-1.285	-0.894
H9	0.602	0.797	-0.884
H10	0.602	0.797	0.884
H11	-1.911	1.040	0.882
H12	-1.911	1.040	-0.882
H13	-2.031	3.389	0.000
H14	-0.510	3.156	0.888
H15	-0.510	3.156	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8464	2.7596	4.1740	5.3081	1.3630	2.4399	2.4399	2.9126	2.9126	4.4818	4.4818	6.2671	5.4394	5.4394
C2	1.8464		1.5284	2.5464	3.9155	2.4160	1.1008	1.1008	2.1627	2.1627	2.7725	2.7725	4.7294	4.2463	4.2463
C3	2.7596	1.5284		1.5347	2.5538	3.7557	2.1718	2.1718	1.1047	1.1047	2.1679	2.1679	3.5137	2.8261	2.8261
C4	4.1740	2.5464	1.5347		1.5310	4.9611	2.8015	2.8015	2.1702	2.1702	1.1051	1.1051	2.1886	2.1878	2.1878
C5	5.3081	3.9155	2.5538	1.5310		6.2792	4.2256	4.2256	2.7865	2.7865	2.1676	2.1676	1.1010	1.1021	1.1021
H6	1.3630	2.4160	3.7557	4.9611	6.2792		2.6555	2.6555	4.0351	4.0351	5.0940	5.0940	7.1386	6.4980	6.4980
H7	2.4399	1.1008	2.1718	2.8015	4.2256	2.6555		1.7873	3.0803	2.5156	2.5728	3.1262	4.9127	4.4505	4.7940
H8	2.4399	1.1008	2.1718	2.8015	4.2256	2.6555	1.7873		2.5156	3.0803	3.1262	2.5728	4.9127	4.7940	4.4505
H9	2.9126	2.1627	1.1047	2.1702	2.7865	4.0351	3.0803	2.5156		1.7682	3.0815	2.5250	3.7988	3.1526	2.6072
H10	2.9126	2.1627	1.1047	2.1702	2.7865	4.0351	2.5156	3.0803	1.7682		2.5250	3.0815	3.7988	2.6072	3.1526
H11	4.4818	2.7725	2.1679	1.1051	2.1676	5.0940	2.5728	3.1262	3.0815	2.5250		1.7647	2.5120	2.5376	3.0943
H12	4.4818	2.7725	2.1679	1.1051	2.1676	5.0940	3.1262	2.5728	2.5250	3.0815	1.7647		2.5120	3.0943	2.5376
H13	6.2671	4.7294	3.5137	2.1886	1.1010	7.1386	4.9127	4.9127	3.7988	3.7988	2.5120	2.5120		1.7770	1.7770
H14	5.4394	4.2463	2.8261	2.1878	1.1021	6.4980	4.4505	4.7940	3.1526	2.6072	2.5376	3.0943	1.7770		1.7765
H15	5.4394	4.2463	2.8261	2.1878	1.1021	6.4980	4.7940	4.4505	2.6072	3.1526	3.0943	2.5376	1.7770	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.354	S1	C2	H7	109.130
S1	C2	H8	109.130	C2	S1	H6	96.505
C2	C3	C4	112.473	C2	C3	H9	109.384
C2	C3	H10	109.384	C3	C2	H7	110.327
C3	C2	H8	110.327	C3	C4	C5	112.828
C3	C4	H11	109.339	C3	C4	H12	109.339
C4	C3	H9	109.545	C4	C3	H10	109.545
C4	C5	H13	111.470	C4	C5	H14	111.342
C4	C5	H15	111.342	C5	C4	H11	109.571
C5	C4	H12	109.571	H7	C2	H8	108.546
H9	C3	H10	106.322	H11	C4	H12	105.961
H13	C5	H14	107.533	H13	C5	H15	107.533
H14	C5	H15	107.411

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.115
2	C	-0.575
3	C	-0.434
4	C	-0.416
5	C	-0.637
6	H	0.154
7	H	0.247
8	H	0.247
9	H	0.228
10	H	0.228
11	H	0.211
12	H	0.211
13	H	0.219
14	H	0.216
15	H	0.216

	x	y	z	Total
	-1.877	0.240	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	9.997	-1.633	0.000
y	-1.633	11.750	0.000
z	0.000	0.000	7.612

<r²>	265.464
(<r²>)^1/2	16.293

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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