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	hartrees
Energy at 0K	-556.668064
Energy at 298.15K
HF Energy	-556.668064
Nuclear repulsion energy	223.913770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2994	32.70
2	A'	3075	2937	31.01
3	A'	3051	2914	35.33
4	A'	3045	2908	29.84
5	A'	3037	2901	2.87
6	A'	2763	2639	4.29
7	A'	1511	1443	8.38
8	A'	1500	1433	2.48
9	A'	1491	1424	1.02
10	A'	1489	1422	1.30
11	A'	1425	1361	3.64
12	A'	1416	1353	2.77
13	A'	1353	1293	6.24
14	A'	1267	1210	16.26
15	A'	1147	1096	2.12
16	A'	1087	1038	0.39
17	A'	1050	1003	0.14
18	A'	943	900	2.14
19	A'	863	824	1.03
20	A'	765	730	2.90
21	A'	399	381	0.70
22	A'	327	312	0.69
23	A'	155	148	1.30
24	A"	3131	2991	27.94
25	A"	3121	2981	37.19
26	A"	3089	2950	16.97
27	A"	3066	2929	0.94
28	A"	1503	1436	8.36
29	A"	1346	1285	0.29
30	A"	1319	1260	0.68
31	A"	1237	1182	0.57
32	A"	1088	1039	0.98
33	A"	938	896	1.61
34	A"	797	762	0.00
35	A"	740	707	3.92
36	A"	239	229	0.07
37	A"	190	182	15.02
38	A"	108	103	0.49
39	A"	85	81	3.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.840	0.000
C2	-0.225	-0.985	0.000
C3	0.000	0.520	0.000
C4	-1.310	1.301	0.000
C5	-1.091	2.809	0.000
H6	0.908	-3.091	0.000
H7	-0.787	-1.282	0.885
H8	-0.787	-1.282	-0.885
H9	0.591	0.799	-0.877
H10	0.591	0.799	0.877
H11	-1.900	1.016	0.875
H12	-1.900	1.016	-0.875
H13	-2.040	3.346	0.000
H14	-0.529	3.123	0.881
H15	-0.529	3.123	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8208	2.7350	4.1376	5.2662	1.3385	2.4096	2.4096	2.8910	2.8910	4.4388	4.4388	6.2138	5.3906	5.3906
C2	1.8208		1.5218	2.5313	3.8920	2.3910	1.0895	1.0895	2.1488	2.1488	2.7531	2.7531	4.6966	4.2126	4.2126
C3	2.7350	1.5218		1.5252	2.5359	3.7232	2.1557	2.1557	1.0936	1.0936	2.1499	2.1499	3.4856	2.7986	2.7986
C4	4.1376	2.5313	1.5252		1.5230	4.9207	2.7799	2.7799	2.1527	2.1527	1.0935	1.0935	2.1711	2.1685	2.1685
C5	5.2662	3.8920	2.5359	1.5230		6.2295	4.1959	4.1959	2.7640	2.7640	2.1524	2.1524	1.0901	1.0915	1.0915
H6	1.3385	2.3910	3.7232	4.9207	6.2295		2.6329	2.6329	3.9999	3.9999	5.0519	5.0519	7.0801	6.4383	6.4383
H7	2.4096	1.0895	2.1557	2.7799	4.1959	2.6329		1.7695	3.0545	2.4955	2.5530	3.1009	4.8751	4.4117	4.7521
H8	2.4096	1.0895	2.1557	2.7799	4.1959	2.6329	1.7695		2.4955	3.0545	3.1009	2.5530	4.8751	4.7521	4.4117
H9	2.8910	2.1488	1.0936	2.1527	2.7640	3.9999	3.0545	2.4955		1.7535	3.0531	2.5004	3.7655	3.1218	2.5797
H10	2.8910	2.1488	1.0936	2.1527	2.7640	3.9999	2.4955	3.0545	1.7535		2.5004	3.0531	3.7655	2.5797	3.1218
H11	4.4388	2.7531	2.1499	1.0935	2.1524	5.0519	2.5530	3.1009	3.0531	2.5004		1.7505	2.4928	2.5132	3.0662
H12	4.4388	2.7531	2.1499	1.0935	2.1524	5.0519	3.1009	2.5530	2.5004	3.0531	1.7505		2.4928	3.0662	2.5132
H13	6.2138	4.6966	3.4856	2.1711	1.0901	7.0801	4.8751	4.8751	3.7655	3.7655	2.4928	2.4928		1.7632	1.7632
H14	5.3906	4.2126	2.7986	2.1685	1.0915	6.4383	4.4117	4.7521	3.1218	2.5797	2.5132	3.0662	1.7632		1.7625
H15	5.3906	4.2126	2.7986	2.1685	1.0915	6.4383	4.7521	4.4117	2.5797	3.1218	3.0662	2.5132	1.7632	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.494	S1	C2	H7	109.183
S1	C2	H8	109.183	C2	S1	H6	97.190
C2	C3	C4	112.350	C2	C3	H9	109.400
C2	C3	H10	109.400	C3	C2	H7	110.181
C3	C2	H8	110.181	C3	C4	C5	112.596
C3	C4	H11	109.255	C3	C4	H12	109.255
C4	C3	H9	109.468	C4	C3	H10	109.468
C4	C5	H13	111.296	C4	C5	H14	111.003
C4	C5	H15	111.003	C5	C4	H11	109.602
C5	C4	H12	109.602	H7	C2	H8	108.594
H9	C3	H10	106.588	H11	C4	H12	106.334
H13	C5	H14	107.848	H13	C5	H15	107.848
H14	C5	H15	107.684

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.190
2	C	-0.131
3	C	-0.094
4	C	-0.092
5	C	-0.245
6	H	0.102
7	H	0.089
8	H	0.089
9	H	0.068
10	H	0.068
11	H	0.054
12	H	0.054
13	H	0.084
14	H	0.073
15	H	0.073

	x	y	z	Total
	-1.720	0.276	0.000	1.742
CHELPG
AIM
ESP

	x	y	z
x	10.308	-1.571	0.000
y	-1.571	11.920	0.000
z	0.000	0.000	8.330

<r²>	260.979
(<r²>)^1/2	16.155

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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