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	hartrees
Energy at 0K	-556.607889
Energy at 298.15K
HF Energy	-556.607889
Nuclear repulsion energy	220.844648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3011	3000	39.73
2	A'	2977	2967	33.21
3	A'	2953	2943	41.77
4	A'	2943	2933	24.83
5	A'	2933	2923	7.55
6	A'	2589	2581	6.23
7	A'	1477	1472	5.67
8	A'	1463	1458	1.08
9	A'	1453	1449	0.77
10	A'	1449	1444	1.50
11	A'	1379	1374	1.08
12	A'	1350	1346	3.37
13	A'	1306	1301	4.10
14	A'	1219	1215	26.29
15	A'	1096	1092	1.34
16	A'	1021	1017	1.10
17	A'	987	984	0.28
18	A'	893	890	1.26
19	A'	813	811	0.23
20	A'	688	686	6.00
21	A'	380	379	0.74
22	A'	306	305	0.85
23	A'	150	150	1.16
24	A"	3022	3012	24.82
25	A"	3006	2996	46.19
26	A"	2974	2964	17.97
27	A"	2950	2940	2.13
28	A"	1466	1461	6.46
29	A"	1304	1300	0.34
30	A"	1276	1272	0.59
31	A"	1199	1195	0.40
32	A"	1045	1041	0.94
33	A"	906	903	1.46
34	A"	775	773	0.04
35	A"	722	720	3.47
36	A"	236	235	0.00
37	A"	169	169	9.76
38	A"	108	108	0.54
39	A"	90	90	2.99

Atom	x (Å)	y (Å)	z (Å)
S1	1.384	-1.891	0.000
C2	-0.249	-0.988	0.000
C3	0.000	0.527	0.000
C4	-1.309	1.344	0.000
C5	-1.069	2.865	0.000
H6	0.875	-3.148	0.000
H7	-0.811	-1.288	0.891
H8	-0.811	-1.288	-0.891
H9	0.600	0.797	-0.881
H10	0.600	0.797	0.881
H11	-1.909	1.068	0.880
H12	-1.909	1.068	-0.880
H13	-2.018	3.415	0.000
H14	-0.502	3.178	0.886
H15	-0.502	3.178	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8668	2.7865	4.2095	5.3517	1.3555	2.4448	2.4448	2.9361	2.9361	4.5146	4.5146	6.3037	5.4810	5.4810
C2	1.8668		1.5350	2.5611	3.9388	2.4350	1.0951	1.0951	2.1642	2.1642	2.7852	2.7852	4.7449	4.2663	4.2663
C3	2.7865	1.5350		1.5428	2.5707	3.7773	2.1785	2.1785	1.0999	1.0999	2.1706	2.1706	3.5234	2.8399	2.8399
C4	4.2095	2.5611	1.5428		1.5394	4.9943	2.8230	2.8230	2.1722	2.1722	1.1002	1.1002	2.1893	2.1908	2.1908
C5	5.3517	3.9388	2.5707	1.5394		6.3189	4.2552	4.2552	2.7996	2.7996	2.1692	2.1692	1.0970	1.0979	1.0979
H6	1.3555	2.4350	3.7773	4.9943	6.3189		2.6634	2.6634	4.0514	4.0514	5.1285	5.1285	7.1722	6.5340	6.5340
H7	2.4448	1.0951	2.1785	2.8230	4.2552	2.6634		1.7811	3.0789	2.5180	2.6000	3.1456	4.9367	4.4769	4.8165
H8	2.4448	1.0951	2.1785	2.8230	4.2552	2.6634	1.7811		2.5180	3.0789	3.1456	2.6000	4.9367	4.8165	4.4769
H9	2.9361	2.1642	1.0999	2.1722	2.7996	4.0514	3.0789	2.5180		1.7627	3.0774	2.5234	3.8059	3.1632	2.6233
H10	2.9361	2.1642	1.0999	2.1722	2.7996	4.0514	2.5180	3.0789	1.7627		2.5234	3.0774	3.8059	2.6233	3.1632
H11	4.5146	2.7852	2.1706	1.1002	2.1692	5.1285	2.6000	3.1456	3.0774	2.5234		1.7600	2.5085	2.5356	3.0901
H12	4.5146	2.7852	2.1706	1.1002	2.1692	5.1285	3.1456	2.6000	2.5234	3.0774	1.7600		2.5085	3.0901	2.5356
H13	6.3037	4.7449	3.5234	2.1893	1.0970	7.1722	4.9367	4.9367	3.8059	3.8059	2.5085	2.5085		1.7723	1.7723
H14	5.4810	4.2663	2.8399	2.1908	1.0979	6.5340	4.4769	4.8165	3.1632	2.6233	2.5356	3.0901	1.7723		1.7723
H15	5.4810	4.2663	2.8399	2.1908	1.0979	6.5340	4.8165	4.4769	2.6233	3.1632	3.0901	2.5356	1.7723	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.613	S1	C2	H7	108.435
S1	C2	H8	108.435	C2	S1	H6	96.889
C2	C3	C4	112.636	C2	C3	H9	109.329
C2	C3	H10	109.329	C3	C2	H7	110.737
C3	C2	H8	110.737	C3	C4	C5	113.032
C3	C4	H11	109.281	C3	C4	H12	109.281
C4	C3	H9	109.423	C4	C3	H10	109.423
C4	C5	H13	111.170	C4	C5	H14	111.235
C4	C5	H15	111.235	C5	C4	H11	109.395
C5	C4	H12	109.395	H7	C2	H8	108.820
H9	C3	H10	106.513	H11	C4	H12	106.230
H13	C5	H14	107.699	H13	C5	H15	107.699
H14	C5	H15	107.625

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.241
2	C	-0.372
3	C	-0.023
4	C	-0.076
5	C	-0.703
6	H	0.015
7	H	0.159
8	H	0.159
9	H	0.183
10	H	0.183
11	H	0.129
12	H	0.129
13	H	0.132
14	H	0.163
15	H	0.163

	x	y	z	Total
	-1.701	0.453	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	11.642	-1.818	0.000
y	-1.818	13.745	0.000
z	0.000	0.000	9.951

<r²>	269.106
(<r²>)^1/2	16.404

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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