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	hartrees
Energy at 0K	-554.882713
Energy at 298.15K
HF Energy	-554.882713
Nuclear repulsion energy	223.461733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3224	2929	64.80
2	A'	3208	2915	37.28
3	A'	3169	2880	38.35
4	A'	3161	2872	16.91
5	A'	3154	2866	33.51
6	A'	2846	2586	11.02
7	A'	1634	1484	5.17
8	A'	1622	1473	1.41
9	A'	1616	1468	2.29
10	A'	1612	1464	0.65
11	A'	1543	1402	2.23
12	A'	1531	1391	5.36
13	A'	1462	1329	10.96
14	A'	1371	1246	30.16
15	A'	1222	1110	1.59	8.32	0.21	0.35
16	A'	1129	1026	0.51
17	A'	1095	995	0.14
18	A'	996	905	1.36
19	A'	916	833	2.08
20	A'	795	722	6.23
21	A'	416	378	0.85
22	A'	343	311	1.20
23	A'	164	149	1.58
24	A"	3259	2962	40.67
25	A"	3223	2929	87.20
26	A"	3202	2909	6.70
27	A"	3175	2885	4.65
28	A"	1617	1469	6.83
29	A"	1442	1310	0.21
30	A"	1417	1287	1.04
31	A"	1336	1214	0.32
32	A"	1169	1062	1.37
33	A"	1000	909	1.03
34	A"	853	775	0.02
35	A"	792	720	2.06
36	A"	261	237	0.06
37	A"	209	190	20.29
38	A"	116	106	1.46
39	A"	99	90	3.84

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.853	0.000
C2	-0.227	-0.982	0.000
C3	0.000	0.526	0.000
C4	-1.312	1.309	0.000
C5	-1.096	2.820	0.000
H6	0.923	-3.104	0.000
H7	-0.783	-1.279	0.878
H8	-0.783	-1.279	-0.878
H9	0.586	0.800	-0.872
H10	0.586	0.800	0.872
H11	-1.899	1.029	0.871
H12	-1.899	1.029	-0.871
H13	-2.043	3.349	0.000
H14	-0.540	3.135	0.877
H15	-0.540	3.135	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8345	2.7539	4.1578	5.2922	1.3341	2.4112	2.4112	2.9057	2.9057	4.4571	4.4571	6.2317	5.4193	5.4193
C2	1.8345		1.5244	2.5350	3.8999	2.4134	1.0814	1.0814	2.1443	2.1443	2.7563	2.7563	4.6965	4.2212	4.2212
C3	2.7539	1.5244		1.5282	2.5428	3.7449	2.1544	2.1544	1.0861	1.0861	2.1489	2.1489	3.4853	2.8055	2.8055
C4	4.1578	2.5350	1.5282		1.5261	4.9466	2.7837	2.7837	2.1502	2.1502	1.0869	1.0869	2.1672	2.1680	2.1680
C5	5.2922	3.8999	2.5428	1.5261		6.2584	4.2035	4.2035	2.7695	2.7695	2.1472	2.1472	1.0846	1.0854	1.0854
H6	1.3341	2.4134	3.7449	4.9466	6.2584		2.6482	2.6482	4.0145	4.0145	5.0794	5.0794	7.1021	6.4680	6.4680
H7	2.4112	1.0814	2.1544	2.7837	4.2035	2.6482		1.7569	3.0435	2.4899	2.5633	3.1032	4.8763	4.4210	4.7567
H8	2.4112	1.0814	2.1544	2.7837	4.2035	2.6482	1.7569		2.4899	3.0435	3.1032	2.5633	4.8763	4.7567	4.4210
H9	2.9057	2.1443	1.0861	2.1502	2.7695	4.0145	3.0435	2.4899		1.7437	3.0442	2.4961	3.7645	3.1270	2.5924
H10	2.9057	2.1443	1.0861	2.1502	2.7695	4.0145	2.4899	3.0435	1.7437		2.4961	3.0442	3.7645	2.5924	3.1270
H11	4.4571	2.7563	2.1489	1.0869	2.1472	5.0794	2.5633	3.1032	3.0442	2.4961		1.7415	2.4827	2.5072	3.0561
H12	4.4571	2.7563	2.1489	1.0869	2.1472	5.0794	3.1032	2.5633	2.4961	3.0442	1.7415		2.4827	3.0561	2.5072
H13	6.2317	4.6965	3.4853	2.1672	1.0846	7.1021	4.8763	4.8763	3.7645	3.7645	2.4827	2.4827		1.7534	1.7534
H14	5.4193	4.2212	2.8055	2.1680	1.0854	6.4680	4.4210	4.7567	3.1270	2.5924	2.5072	3.0561	1.7534		1.7535
H15	5.4193	4.2212	2.8055	2.1680	1.0854	6.4680	4.7567	4.4210	2.5924	3.1270	3.0561	2.5072	1.7534	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.800	S1	C2	H7	108.804
S1	C2	H8	108.804	C2	S1	H6	97.980
C2	C3	C4	112.289	C2	C3	H9	109.302
C2	C3	H10	109.302	C3	C2	H7	110.374
C3	C2	H8	110.374	C3	C4	C5	112.721
C3	C4	H11	109.359	C3	C4	H12	109.359
C4	C3	H9	109.506	C4	C3	H10	109.506
C4	C5	H13	111.095	C4	C5	H14	111.115
C4	C5	H15	111.115	C5	C4	H11	109.370
C5	C4	H12	109.370	H7	C2	H8	108.643
H9	C3	H10	106.784	H11	C4	H12	106.468
H13	C5	H14	107.800	H13	C5	H15	107.800
H14	C5	H15	107.757

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

using model chemistry: HF/TZVP

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	-0.142
2	C	-0.143
3	C	-0.125
4	C	-0.088
5	C	-0.262
6	H	0.056
7	H	0.094
8	H	0.094
9	H	0.075
10	H	0.075
11	H	0.062
12	H	0.062
13	H	0.092
14	H	0.075
15	H	0.075

	x	y	z	Total
	-1.903	0.227	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	9.535	-1.495	0.000
y	-1.495	10.811	0.000
z	0.000	0.000	7.548

<r²>	263.199
(<r²>)^1/2	16.223

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

using model chemistry: HF/TZVP

States and conformations

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