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	hartrees
Energy at 0K	-556.310549
Energy at 298.15K
HF Energy	-556.310549
Nuclear repulsion energy	223.093600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3023	27.40
2	A'	3072	2953	34.09
3	A'	3053	2936	32.41
4	A'	3049	2932	24.63
5	A'	3042	2925	8.00
6	A'	2714	2609	7.22
7	A'	1483	1425	5.73
8	A'	1471	1414	0.79
9	A'	1464	1408	1.70
10	A'	1460	1404	0.46
11	A'	1403	1349	4.39
12	A'	1390	1336	2.97
13	A'	1323	1272	5.34
14	A'	1233	1186	21.32
15	A'	1142	1098	1.56
16	A'	1099	1056	0.24
17	A'	1061	1020	0.11
18	A'	934	898	2.15
19	A'	860	827	1.78
20	A'	766	736	3.21
21	A'	392	377	0.68
22	A'	324	311	0.84
23	A'	153	147	1.26
24	A"	3138	3018	58.28
25	A"	3135	3014	2.81
26	A"	3100	2980	16.36
27	A"	3078	2959	1.86
28	A"	1469	1413	7.77
29	A"	1322	1271	0.23
30	A"	1297	1247	0.61
31	A"	1218	1171	0.79
32	A"	1064	1023	0.86
33	A"	919	884	1.92
34	A"	791	761	0.00
35	A"	747	718	4.67
36	A"	256	246	0.01
37	A"	192	184	17.24
38	A"	116	112	1.83
39	A"	101	97	2.80

Atom	x (Å)	y (Å)	z (Å)
S1	1.374	-1.853	0.000
C2	-0.237	-0.984	0.000
C3	0.000	0.519	0.000
C4	-1.300	1.316	0.000
C5	-1.069	2.821	0.000
H6	0.877	-3.113	0.000
H7	-0.808	-1.281	0.893
H8	-0.808	-1.281	-0.893
H9	0.603	0.792	-0.884
H10	0.603	0.792	0.884
H11	-1.901	1.033	0.882
H12	-1.901	1.033	-0.882
H13	-2.020	3.374	0.000
H14	-0.498	3.136	0.888
H15	-0.498	3.136	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8305	2.7411	4.1465	5.2737	1.3548	2.4265	2.4265	2.8940	2.8940	4.4536	4.4536	6.2324	5.4026	5.4026
C2	1.8305		1.5211	2.5337	3.8944	2.4033	1.1011	1.1011	2.1544	2.1544	2.7596	2.7596	4.7086	4.2228	4.2228
C3	2.7411	1.5211		1.5249	2.5380	3.7365	2.1658	2.1658	1.1044	1.1044	2.1579	2.1579	3.4977	2.8087	2.8087
C4	4.1465	2.5337	1.5249		1.5222	4.9355	2.7902	2.7902	2.1623	2.1623	1.1045	1.1045	2.1803	2.1781	2.1781
C5	5.2737	3.8944	2.5380	1.5222		6.2449	4.2060	4.2060	2.7729	2.7729	2.1602	2.1602	1.1005	1.1020	1.1020
H6	1.3548	2.4033	3.7365	4.9355	6.2449		2.6448	2.6448	4.0140	4.0140	5.0684	5.0684	7.1049	6.4605	6.4605
H7	2.4265	1.1011	2.1658	2.7902	4.2060	2.6448		1.7858	3.0740	2.5084	2.5592	3.1146	4.8925	4.4283	4.7731
H8	2.4265	1.1011	2.1658	2.7902	4.2060	2.6448	1.7858		2.5084	3.0740	3.1146	2.5592	4.8925	4.7731	4.4283
H9	2.8940	2.1544	1.1044	2.1623	2.7729	4.0140	3.0740	2.5084		1.7679	3.0734	2.5152	3.7848	3.1379	2.5894
H10	2.8940	2.1544	1.1044	2.1623	2.7729	4.0140	2.5084	3.0740	1.7679		2.5152	3.0734	3.7848	2.5894	3.1379
H11	4.4536	2.7596	2.1579	1.1045	2.1602	5.0684	2.5592	3.1146	3.0734	2.5152		1.7647	2.5045	2.5280	3.0865
H12	4.4536	2.7596	2.1579	1.1045	2.1602	5.0684	3.1146	2.5592	2.5152	3.0734	1.7647		2.5045	3.0865	2.5280
H13	6.2324	4.7086	3.4977	2.1803	1.1005	7.1049	4.8925	4.8925	3.7848	3.7848	2.5045	2.5045		1.7782	1.7782
H14	5.4026	4.2228	2.8087	2.1781	1.1020	6.4605	4.4283	4.7731	3.1379	2.5894	2.5280	3.0865	1.7782		1.7768
H15	5.4026	4.2228	2.8087	2.1781	1.1020	6.4605	4.7731	4.4283	2.5894	3.1379	3.0865	2.5280	1.7782	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.391	S1	C2	H7	109.184
S1	C2	H8	109.184	C2	S1	H6	96.824
C2	C3	C4	112.570	C2	C3	H9	109.262
C2	C3	H10	109.262	C3	C2	H7	110.343
C3	C2	H8	110.343	C3	C4	C5	112.800
C3	C4	H11	109.259	C3	C4	H12	109.259
C4	C3	H9	109.607	C4	C3	H10	109.607
C4	C5	H13	111.456	C4	C5	H14	111.197
C4	C5	H15	111.197	C5	C4	H11	109.628
C5	C4	H12	109.628	H7	C2	H8	108.367
H9	C3	H10	106.339	H11	C4	H12	106.040
H13	C5	H14	107.674	H13	C5	H15	107.674
H14	C5	H15	107.450

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

using model chemistry: PBE1PBE/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	-0.118
2	C	-0.167
3	C	-0.075
4	C	-0.110
5	C	-0.076
6	H	0.090
7	H	0.074
8	H	0.074
9	H	0.050
10	H	0.050
11	H	0.038
12	H	0.038
13	H	0.042
14	H	0.045
15	H	0.045

	x	y	z	Total
	-1.678	0.184	0.000	1.688
CHELPG
AIM
ESP

	x	y	z
x	9.271	-1.432	0.000
y	-1.432	11.127	0.000
z	0.000	0.000	7.193

<r²>	261.893
(<r²>)^1/2	16.183

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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