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	hartrees
Energy at 0K	-556.608565
Energy at 298.15K
HF Energy	-556.608565
Nuclear repulsion energy	224.199905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	26.17
2	A'	3087	3087	31.38
3	A'	3067	3067	30.26
4	A'	3058	3058	19.65
5	A'	3058	3058	2.04
6	A'	2736	2736	3.12
7	A'	1517	1517	7.79
8	A'	1505	1505	1.84
9	A'	1496	1496	0.81
10	A'	1494	1494	1.55
11	A'	1421	1421	3.30
12	A'	1414	1414	2.64
13	A'	1349	1349	6.35
14	A'	1261	1261	19.35
15	A'	1146	1146	1.72
16	A'	1094	1094	0.28
17	A'	1055	1055	0.09
18	A'	935	935	2.20
19	A'	835	835	1.53
20	A'	774	774	2.15
21	A'	396	396	0.71
22	A'	328	328	0.60
23	A'	149	149	1.40
24	A"	3144	3144	25.50
25	A"	3134	3134	30.14
26	A"	3108	3108	9.41
27	A"	3087	3087	0.33
28	A"	1505	1505	7.81
29	A"	1345	1345	0.28
30	A"	1319	1319	0.77
31	A"	1239	1239	0.55
32	A"	1089	1089	1.07
33	A"	943	943	1.57
34	A"	805	805	0.00
35	A"	753	753	3.55
36	A"	265	265
37	A"	142	142	0.25
38	A"	115	115	0.48
39	A"	162i	162i	17.46

Atom	x (Å)	y (Å)	z (Å)
S1	1.370	-1.840	0.000
C2	-0.237	-0.987	0.000
C3	0.000	0.515	0.000
C4	-1.303	1.306	0.000
C5	-1.063	2.810	0.000
H6	0.893	-3.089	0.000
H7	-0.801	-1.279	0.885
H8	-0.801	-1.279	-0.885
H9	0.594	0.788	-0.877
H10	0.594	0.788	0.877
H11	-1.895	1.026	0.876
H12	-1.895	1.026	-0.876
H13	-2.001	3.365	0.000
H14	-0.495	3.112	0.881
H15	-0.495	3.112	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8198	2.7251	4.1289	5.2489	1.3370	2.4109	2.4109	2.8775	2.8775	4.4322	4.4322	6.2017	5.3645	5.3645
C2	1.8198		1.5212	2.5292	3.8865	2.3861	1.0891	1.0891	2.1474	2.1474	2.7511	2.7511	4.6962	4.2007	4.2007
C3	2.7251	1.5212		1.5245	2.5295	3.7131	2.1551	2.1551	1.0935	1.0935	2.1490	2.1490	3.4822	2.7862	2.7862
C4	4.1289	2.5292	1.5245		1.5231	4.9132	2.7785	2.7785	2.1531	2.1531	1.0932	1.0932	2.1739	2.1657	2.1657
C5	5.2489	3.8865	2.5295	1.5231		6.2151	4.1924	4.1924	2.7576	2.7576	2.1543	2.1543	1.0895	1.0910	1.0910
H6	1.3370	2.3861	3.7131	4.9132	6.2151		2.6319	2.6319	3.9862	3.9862	5.0469	5.0469	7.0730	6.4149	6.4149
H7	2.4109	1.0891	2.1551	2.7785	4.1924	2.6319		1.7702	3.0533	2.4936	2.5517	3.1002	4.8777	4.4017	4.7427
H8	2.4109	1.0891	2.1551	2.7785	4.1924	2.6319	1.7702		2.4936	3.0533	3.1002	2.5517	4.8777	4.7427	4.4017
H9	2.8775	2.1474	1.0935	2.1531	2.7576	3.9862	3.0533	2.4936		1.7537	3.0529	2.4999	3.7606	3.1103	2.5661
H10	2.8775	2.1474	1.0935	2.1531	2.7576	3.9862	2.4936	3.0533	1.7537		2.4999	3.0529	3.7606	2.5661	3.1103
H11	4.4322	2.7511	2.1490	1.0932	2.1543	5.0469	2.5517	3.1002	3.0529	2.4999		1.7512	2.4996	2.5122	3.0653
H12	4.4322	2.7511	2.1490	1.0932	2.1543	5.0469	3.1002	2.5517	2.4999	3.0529	1.7512		2.4996	3.0653	2.5122
H13	6.2017	4.6962	3.4822	2.1739	1.0895	7.0730	4.8777	4.8777	3.7606	3.7606	2.4996	2.4996		1.7633	1.7633
H14	5.3645	4.2007	2.7862	2.1657	1.0910	6.4149	4.4017	4.7427	3.1103	2.5661	2.5122	3.0653	1.7633		1.7615
H15	5.3645	4.2007	2.7862	2.1657	1.0910	6.4149	4.7427	4.4017	2.5661	3.1103	3.0653	2.5122	1.7633	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.973	S1	C2	H7	109.364
S1	C2	H8	109.364	C2	S1	H6	97.011
C2	C3	C4	112.279	C2	C3	H9	109.335
C2	C3	H10	109.335	C3	C2	H7	110.203
C3	C2	H8	110.203	C3	C4	C5	112.193
C3	C4	H11	109.251	C3	C4	H12	109.251
C4	C3	H9	109.553	C4	C3	H10	109.553
C4	C5	H13	111.549	C4	C5	H14	110.801
C4	C5	H15	110.801	C5	C4	H11	109.766
C5	C4	H12	109.766	H7	C2	H8	108.717
H9	C3	H10	106.623	H11	C4	H12	106.446
H13	C5	H14	107.935	H13	C5	H15	107.935
H14	C5	H15	107.666

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

using model chemistry: M06-2X/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	-0.171
2	C	-0.225
3	C	-0.171
4	C	-0.167
5	C	-0.343
6	H	0.100
7	H	0.128
8	H	0.128
9	H	0.108
10	H	0.108
11	H	0.089
12	H	0.089
13	H	0.116
14	H	0.106
15	H	0.106

	x	y	z	Total
	-1.679	0.285	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	10.314	-1.626	0.000
y	-1.626	11.991	0.000
z	0.000	0.000	8.263

<r²>	260.069
(<r²>)^1/2	16.127

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

using model chemistry: M06-2X/Def2TZVPP

States and conformations

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