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	hartrees
Energy at 0K	-167.122816
Energy at 298.15K
HF Energy	-167.122816
Nuclear repulsion energy	162.603443

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'	3276	2948	89.32
2	A'	3268	2941	38.58
3	A'	3217	2895	36.18
4	A'	3200	2879	25.11
5	A'	3188	2869	68.58
6	A'	2709	2437	40.08
7	A'	1661	1495	10.28
8	A'	1650	1485	0.05
9	A'	1647	1482	3.87
10	A'	1637	1474	3.30
11	A'	1567	1410	5.05
12	A'	1538	1384	4.77
13	A'	1486	1337	15.79
14	A'	1410	1269	25.18
15	A'	1235	1112	5.20	17.74	0.27	0.42
16	A'	1160	1044	1.10
17	A'	1110	999	0.37
18	A'	999	899	2.92
19	A'	900	810	4.88
20	A'	750	675	12.37
21	A'	418	376	1.21
22	A'	338	304	2.53
23	A'	164	148	2.30
24	A"	3339	3005	49.40
25	A"	3280	2952	133.97
26	A"	3265	2938	0.44
27	A"	3232	2909	8.89
28	A"	1647	1482	10.21
29	A"	1452	1307	0.00
30	A"	1432	1288	1.28
31	A"	1358	1222	0.36
32	A"	1193	1074	0.30
33	A"	1021	919	1.62
34	A"	875	787	0.03
35	A"	814	733	5.55
36	A"	253	228	0.01
37	A"	181	163	28.40
38	A"	115	104	4.11
39	A"	99	89	5.58

Atom	x (Å)	y (Å)	z (Å)
S1	1.375	-1.902	0.000
C2	-0.269	-0.975	0.000
C3	0.000	0.533	0.000
C4	-1.305	1.350	0.000
C5	-1.045	2.865	0.000
H6	0.903	-3.170	0.000
H7	-0.820	-1.269	0.880
H8	-0.820	-1.269	-0.880
H9	0.590	0.795	-0.872
H10	0.590	0.795	0.872
H11	-1.898	1.085	0.872
H12	-1.898	1.085	-0.872
H13	-1.977	3.421	0.000
H14	-0.480	3.163	0.877
H15	-0.480	3.163	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8875	2.7971	4.2144	5.3466	1.3527	2.4483	2.4483	2.9416	2.9416	4.5165	4.5165	6.2907	5.4650	5.4650
C2	1.8875		1.5320	2.5453	3.9176	2.4884	1.0793	1.0793	2.1520	2.1520	2.7673	2.7673	4.7160	4.2349	4.2349
C3	2.7971	1.5320		1.5395	2.5552	3.8120	2.1670	2.1670	1.0850	1.0850	2.1601	2.1601	3.4994	2.8131	2.8131
C4	4.2144	2.5453	1.5395		1.5374	5.0305	2.8052	2.8052	2.1589	2.1589	1.0866	1.0866	2.1773	2.1767	2.1767
C5	5.3466	3.9176	2.5552	1.5374		6.3418	4.2328	4.2328	2.7784	2.7784	2.1573	2.1573	1.0848	1.0854	1.0854
H6	1.3527	2.4884	3.8120	5.0305	6.3418		2.7124	2.7124	4.0720	4.0720	5.1685	5.1685	7.1927	6.5412	6.5412
H7	2.4483	1.0793	2.1670	2.8052	4.2328	2.7124		1.7600	3.0528	2.5000	2.5895	3.1263	4.9101	4.4450	4.7798
H8	2.4483	1.0793	2.1670	2.8052	4.2328	2.7124	1.7600		2.5000	3.0528	3.1263	2.5895	4.9101	4.7798	4.4450
H9	2.9416	2.1520	1.0850	2.1589	2.7784	4.0720	3.0528	2.5000		1.7441	3.0520	2.5049	3.7742	3.1322	2.5982
H10	2.9416	2.1520	1.0850	2.1589	2.7784	4.0720	2.5000	3.0528	1.7441		2.5049	3.0520	3.7742	2.5982	3.1322
H11	4.5165	2.7673	2.1601	1.0866	2.1573	5.1685	2.5895	3.1263	3.0520	2.5049		1.7432	2.4942	2.5154	3.0636
H12	4.5165	2.7673	2.1601	1.0866	2.1573	5.1685	3.1263	2.5895	2.5049	3.0520	1.7432		2.4942	3.0636	2.5154
H13	6.2907	4.7160	3.4994	2.1773	1.0848	7.1927	4.9101	4.9101	3.7742	3.7742	2.4942	2.4942		1.7543	1.7543
H14	5.4650	4.2349	2.8131	2.1767	1.0854	6.5412	4.4450	4.7798	3.1322	2.5982	2.5154	3.0636	1.7543		1.7545
H15	5.4650	4.2349	2.8131	2.1767	1.0854	6.5412	4.7798	4.4450	2.5982	3.1322	3.0636	2.5154	1.7543	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.331	S1	C2	H7	108.113
S1	C2	H8	108.113	C2	S1	H6	99.009
C2	C3	C4	111.925	C2	C3	H9	109.443
C2	C3	H10	109.443	C3	C2	H7	110.977
C3	C2	H8	110.977	C3	C4	C5	112.289
C3	C4	H11	109.466	C3	C4	H12	109.466
C4	C3	H9	109.467	C4	C3	H10	109.467
C4	C5	H13	111.092	C4	C5	H14	111.010
C4	C5	H15	111.010	C5	C4	H11	109.398
C5	C4	H12	109.398	H7	C2	H8	109.242
H9	C3	H10	106.968	H11	C4	H12	106.664
H13	C5	H14	107.870	H13	C5	H15	107.870
H14	C5	H15	107.842

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

using model chemistry: HF/LANL2DZ

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	-0.034
2	C	-0.590
3	C	-0.209
4	C	-0.257
5	C	-0.555
6	H	0.057
7	H	0.213
8	H	0.213
9	H	0.172
10	H	0.172
11	H	0.152
12	H	0.152
13	H	0.179
14	H	0.168
15	H	0.168

	x	y	z	Total
	-2.287	0.324	0.000	2.310
CHELPG
AIM
ESP

	x	y	z
x	8.705	-1.541	0.000
y	-1.541	10.074	0.000
z	0.000	0.000	5.880

<r²>	212.933
(<r²>)^1/2	14.592

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

using model chemistry: HF/LANL2DZ

States and conformations

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