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	hartrees
Energy at 0K	-556.587795
Energy at 298.15K
HF Energy	-556.587795
Nuclear repulsion energy	223.059391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3152	34.65
2	A'	3084	3084	34.05
3	A'	3061	3061	37.03
4	A'	3056	3056	23.53
5	A'	3048	3048	9.70
6	A'	2783	2783	18.64
7	A'	1524	1524	5.04
8	A'	1513	1513	1.81
9	A'	1506	1506	2.05
10	A'	1502	1502	0.80
11	A'	1439	1439	3.38
12	A'	1426	1426	5.02
13	A'	1361	1361	10.49
14	A'	1277	1277	21.71
15	A'	1152	1152	2.50
16	A'	1090	1090	0.51
17	A'	1055	1055	0.52
18	A'	946	946	3.15
19	A'	867	867	1.88
20	A'	766	766	3.71
21	A'	399	399	0.96
22	A'	328	328	1.04
23	A'	156	156	1.69
24	A"	3146	3146	37.58
25	A"	3138	3138	35.63
26	A"	3106	3106	18.93
27	A"	3084	3084	2.75
28	A"	1518	1518	7.64
29	A"	1350	1350	0.19
30	A"	1326	1326	0.90
31	A"	1243	1243	0.57
32	A"	1098	1098	0.77
33	A"	941	941	1.95
34	A"	801	801	0.01
35	A"	743	743	4.24
36	A"	244	244	0.04
37	A"	178	178	19.58
38	A"	109	109	1.11
39	A"	88	88	4.95

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.847	0.000
C2	-0.224	-0.985	0.000
C3	0.000	0.525	0.000
C4	-1.316	1.304	0.000
C5	-1.101	2.816	0.000
H6	0.909	-3.100	0.000
H7	-0.790	-1.281	0.887
H8	-0.790	-1.281	-0.887
H9	0.592	0.806	-0.880
H10	0.592	0.806	0.880
H11	-1.908	1.016	0.878
H12	-1.908	1.016	-0.878
H13	-2.054	3.352	0.000
H14	-0.538	3.132	0.884
H15	-0.538	3.132	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8318	2.7503	4.1553	5.2877	1.3430	2.4233	2.4233	2.9075	2.9075	4.4571	4.4571	6.2377	5.4130	5.4130
C2	1.8318		1.5263	2.5364	3.9008	2.3985	1.0936	1.0936	2.1558	2.1558	2.7596	2.7596	4.7075	4.2229	4.2229
C3	2.7503	1.5263		1.5298	2.5420	3.7364	2.1617	2.1617	1.0972	1.0972	2.1574	2.1574	3.4947	2.8054	2.8054
C4	4.1553	2.5364	1.5298		1.5272	4.9336	2.7834	2.7834	2.1596	2.1596	1.0974	1.0974	2.1769	2.1751	2.1751
C5	5.2877	3.9008	2.5420	1.5272		6.2474	4.2035	4.2035	2.7713	2.7713	2.1588	2.1588	1.0935	1.0949	1.0949
H6	1.3430	2.3985	3.7364	4.9336	6.2474		2.6419	2.6419	4.0159	4.0159	5.0643	5.0643	7.0993	6.4583	6.4583
H7	2.4233	1.0936	2.1617	2.7834	4.2035	2.6419		1.7748	3.0643	2.5032	2.5553	3.1060	4.8838	4.4207	4.7624
H8	2.4233	1.0936	2.1617	2.7834	4.2035	2.6419	1.7748		2.5032	3.0643	3.1060	2.5553	4.8838	4.7624	4.4207
H9	2.9075	2.1558	1.0972	2.1596	2.7713	4.0159	3.0643	2.5032		1.7602	3.0637	2.5088	3.7759	3.1305	2.5861
H10	2.9075	2.1558	1.0972	2.1596	2.7713	4.0159	2.5032	3.0643	1.7602		2.5088	3.0637	3.7759	2.5861	3.1305
H11	4.4571	2.7596	2.1574	1.0974	2.1588	5.0643	2.5553	3.1060	3.0637	2.5088		1.7569	2.4995	2.5208	3.0758
H12	4.4571	2.7596	2.1574	1.0974	2.1588	5.0643	3.1060	2.5553	2.5088	3.0637	1.7569		2.4995	3.0758	2.5208
H13	6.2377	4.7075	3.4947	2.1769	1.0935	7.0993	4.8838	4.8838	3.7759	3.7759	2.4995	2.4995		1.7689	1.7689
H14	5.4130	4.2229	2.8054	2.1751	1.0949	6.4583	4.4207	4.7624	3.1305	2.5861	2.5208	3.0758	1.7689		1.7681
H15	5.4130	4.2229	2.8054	2.1751	1.0949	6.4583	4.7624	4.4207	2.5861	3.1305	3.0758	2.5208	1.7689	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.635	S1	C2	H7	109.249
S1	C2	H8	109.249	C2	S1	H6	96.935
C2	C3	C4	112.190	C2	C3	H9	109.427
C2	C3	H10	109.427	C3	C2	H7	110.107
C3	C2	H8	110.107	C3	C4	C5	112.511
C3	C4	H11	109.305	C3	C4	H12	109.305
C4	C3	H9	109.487	C4	C3	H10	109.487
C4	C5	H13	111.251	C4	C5	H14	111.020
C4	C5	H15	111.020	C5	C4	H11	109.591
C5	C4	H12	109.591	H7	C2	H8	108.470
H9	C3	H10	106.667	H11	C4	H12	106.349
H13	C5	H14	107.853	H13	C5	H15	107.853
H14	C5	H15	107.687

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

using model chemistry: wB97X-D/6-31G**

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	-0.052
2	C	-0.373
3	C	-0.222
4	C	-0.222
5	C	-0.371
6	H	0.064
7	H	0.152
8	H	0.152
9	H	0.132
10	H	0.132
11	H	0.116
12	H	0.116
13	H	0.125
14	H	0.124
15	H	0.124

	x	y	z	Total
	-1.858	0.196	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	8.889	-1.381	0.000
y	-1.381	10.371	0.000
z	0.000	0.000	7.279

<r²>	262.534
(<r²>)^1/2	16.203

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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