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	hartrees
Energy at 0K	-553.757723
Energy at 298.15K
HF Energy	-553.757723
Nuclear repulsion energy	220.847427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	26.65
2	A'	3125	3125	16.88
3	A'	3084	3084	19.17
4	A'	3073	3073	17.00
5	A'	3071	3071	11.31
6	A'	2570	2570	37.89
7	A'	1573	1573	11.50
8	A'	1560	1560	6.60
9	A'	1553	1553	0.67
10	A'	1538	1538	4.91
11	A'	1474	1474	8.08
12	A'	1425	1425	4.39
13	A'	1388	1388	15.69
14	A'	1308	1308	20.51
15	A'	1160	1160	8.45
16	A'	1078	1078	2.22
17	A'	1037	1037	1.90
18	A'	943	943	3.18
19	A'	845	845	4.25
20	A'	724	724	7.88
21	A'	406	406	1.53
22	A'	327	327	1.99
23	A'	158	158	2.34
24	A"	3193	3193	14.50
25	A"	3149	3149	43.64
26	A"	3131	3131	2.12
27	A"	3104	3104	1.80
28	A"	1572	1572	11.67
29	A"	1386	1386	0.06
30	A"	1364	1364	0.64
31	A"	1273	1273	0.82
32	A"	1123	1123	0.03
33	A"	964	964	2.83
34	A"	820	820	0.00
35	A"	765	765	8.70
36	A"	248	248	0.08
37	A"	205	205	31.73
38	A"	118	118	1.72
39	A"	101	101	2.63

Atom	x (Å)	y (Å)	z (Å)
S1	1.382	-1.892	0.000
C2	-0.278	-0.973	0.000
C3	0.000	0.532	0.000
C4	-1.312	1.340	0.000
C5	-1.041	2.855	0.000
H6	0.865	-3.160	0.000
H7	-0.831	-1.264	0.895
H8	-0.831	-1.264	-0.895
H9	0.590	0.794	-0.886
H10	0.590	0.794	0.886
H11	-1.902	1.071	0.884
H12	-1.902	1.071	-0.884
H13	-1.978	3.420	0.000
H14	-0.466	3.141	0.888
H15	-0.466	3.141	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8983	2.7909	4.2079	5.3300	1.3690	2.4683	2.4683	2.9377	2.9377	4.5111	4.5111	6.2858	5.4347	5.4347
C2	1.8983		1.5304	2.5331	3.9029	2.4683	1.0913	1.0913	2.1589	2.1589	2.7559	2.7559	4.7099	4.2122	4.2122
C3	2.7909	1.5304		1.5406	2.5453	3.7923	2.1721	2.1721	1.0961	1.0961	2.1658	2.1658	3.5002	2.7945	2.7945
C4	4.2079	2.5331	1.5406		1.5392	4.9990	2.7954	2.7954	2.1679	2.1679	1.0967	1.0967	2.1840	2.1785	2.1785
C5	5.3300	3.9029	2.5453	1.5392		6.3099	4.2206	4.2206	2.7733	2.7733	2.1696	2.1696	1.0944	1.0953	1.0953
H6	1.3690	2.4683	3.7923	4.9990	6.3099		2.6966	2.6966	4.0616	4.0616	5.1324	5.1324	7.1679	6.5007	6.5007
H7	2.4683	1.0913	2.1721	2.7954	4.2206	2.6966		1.7899	3.0703	2.5012	2.5692	3.1252	4.9048	4.4200	4.7658
H8	2.4683	1.0913	2.1721	2.7954	4.2206	2.6966	1.7899		2.5012	3.0703	3.1252	2.5692	4.9048	4.7658	4.4200
H9	2.9377	2.1589	1.0961	2.1679	2.7733	4.0616	3.0703	2.5012		1.7715	3.0694	2.5075	3.7781	3.1250	2.5731
H10	2.9377	2.1589	1.0961	2.1679	2.7733	4.0616	2.5012	3.0703	1.7715		2.5075	3.0694	3.7781	2.5731	3.1250
H11	4.5111	2.7559	2.1658	1.0967	2.1696	5.1324	2.5692	3.1252	3.0694	2.5075		1.7688	2.5110	2.5191	3.0799
H12	4.5111	2.7559	2.1658	1.0967	2.1696	5.1324	3.1252	2.5692	2.5075	3.0694	1.7688		2.5110	3.0799	2.5191
H13	6.2858	4.7099	3.5002	2.1840	1.0944	7.1679	4.9048	4.9048	3.7781	3.7781	2.5110	2.5110		1.7755	1.7755
H14	5.4347	4.2122	2.7945	2.1785	1.0953	6.5007	4.4200	4.7658	3.1250	2.5731	2.5191	3.0799	1.7755		1.7751
H15	5.4347	4.2122	2.7945	2.1785	1.0953	6.5007	4.7658	4.4200	2.5731	3.1250	3.0799	2.5191	1.7755	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.501	S1	C2	H7	108.260
S1	C2	H8	108.260	C2	S1	H6	96.794
C2	C3	C4	111.140	C2	C3	H9	109.451
C2	C3	H10	109.451	C3	C2	H7	110.777
C3	C2	H8	110.777	C3	C4	C5	111.472
C3	C4	H11	109.248	C3	C4	H12	109.248
C4	C3	H9	109.457	C4	C3	H10	109.457
C4	C5	H13	110.917	C4	C5	H14	110.434
C4	C5	H15	110.434	C5	C4	H11	109.648
C5	C4	H12	109.648	H7	C2	H8	110.180
H9	C3	H10	107.822	H11	C4	H12	107.490
H13	C5	H14	108.356	H13	C5	H15	108.356
H14	C5	H15	108.260

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

using model chemistry: wB97X-D/3-21G

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	0.005
2	C	-0.652
3	C	-0.406
4	C	-0.419
5	C	-0.608
6	H	0.080
7	H	0.248
8	H	0.248
9	H	0.228
10	H	0.228
11	H	0.210
12	H	0.210
13	H	0.210
14	H	0.209
15	H	0.209

	x	y	z	Total
	-2.176	0.222	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	8.388	-1.427	0.000
y	-1.427	10.082	0.000
z	0.000	0.000	6.323

<r²>	266.893
(<r²>)^1/2	16.337

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

using model chemistry: wB97X-D/3-21G

States and conformations

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