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	hartrees
Energy at 0K	-556.573088
Energy at 298.15K
HF Energy	-556.573088
Nuclear repulsion energy	223.566349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3139	30.42
2	A'	3096	3096	37.16
3	A'	3077	3077	27.57
4	A'	3067	3067	4.51
5	A'	3065	3065	22.65
6	A'	2709	2709	11.97
7	A'	1534	1534	10.08
8	A'	1521	1521	2.49
9	A'	1511	1511	0.86
10	A'	1508	1508	1.45
11	A'	1435	1435	4.99
12	A'	1426	1426	5.15
13	A'	1364	1364	15.63
14	A'	1283	1283	24.83
15	A'	1152	1152	3.20
16	A'	1095	1095	0.43
17	A'	1059	1059	0.28
18	A'	942	942	3.40
19	A'	851	851	2.21
20	A'	773	773	3.40
21	A'	399	399	0.90
22	A'	330	330	0.80
23	A'	154	154	1.69
24	A"	3154	3154	30.91
25	A"	3141	3141	38.53
26	A"	3118	3118	8.06
27	A"	3097	3097	1.13
28	A"	1524	1524	10.21
29	A"	1360	1360	0.18
30	A"	1335	1335	1.42
31	A"	1248	1248	1.31
32	A"	1106	1106	2.68
33	A"	952	952	3.46
34	A"	811	811	0.30
35	A"	757	757	5.49
36	A"	264	264	0.00
37	A"	143	143	2.59
38	A"	117	117	0.15
39	A"	45i	45i	25.21

Atom	x (Å)	y (Å)	z (Å)
S1	1.377	-1.846	0.000
C2	-0.238	-0.986	0.000
C3	0.000	0.519	0.000
C4	-1.308	1.308	0.000
C5	-1.069	2.816	0.000
H6	0.884	-3.097	0.000
H7	-0.802	-1.278	0.887
H8	-0.802	-1.278	-0.887
H9	0.594	0.793	-0.878
H10	0.594	0.793	0.878
H11	-1.901	1.029	0.877
H12	-1.901	1.029	-0.877
H13	-2.008	3.370	0.000
H14	-0.500	3.121	0.882
H15	-0.500	3.121	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8294	2.7364	4.1422	5.2642	1.3447	2.4202	2.4202	2.8890	2.8890	4.4474	4.4474	6.2187	5.3831	5.3831
C2	1.8294		1.5236	2.5318	3.8915	2.3907	1.0911	1.0911	2.1514	2.1514	2.7561	2.7561	4.7028	4.2095	4.2095
C3	2.7364	1.5236		1.5277	2.5333	3.7225	2.1585	2.1585	1.0954	1.0954	2.1551	2.1551	3.4881	2.7933	2.7933
C4	4.1422	2.5318	1.5277		1.5260	4.9208	2.7808	2.7808	2.1578	2.1578	1.0954	1.0954	2.1779	2.1719	2.1719
C5	5.2642	3.8915	2.5333	1.5260		6.2270	4.1972	4.1972	2.7622	2.7622	2.1578	2.1578	1.0914	1.0929	1.0929
H6	1.3447	2.3907	3.7225	4.9208	6.2270		2.6343	2.6343	3.9984	3.9984	5.0548	5.0548	7.0851	6.4317	6.4317
H7	2.4202	1.0911	2.1585	2.7808	4.1972	2.6343		1.7742	3.0586	2.4977	2.5553	3.1051	4.8838	4.4099	4.7515
H8	2.4202	1.0911	2.1585	2.7808	4.1972	2.6343	1.7742		2.4977	3.0586	3.1051	2.5553	4.8838	4.7515	4.4099
H9	2.8890	2.1514	1.0954	2.1578	2.7622	3.9984	3.0586	2.4977		1.7567	3.0605	2.5070	3.7673	3.1178	2.5733
H10	2.8890	2.1514	1.0954	2.1578	2.7622	3.9984	2.4977	3.0586	1.7567		2.5070	3.0605	3.7673	2.5733	3.1178
H11	4.4474	2.7561	2.1551	1.0954	2.1578	5.0548	2.5553	3.1051	3.0605	2.5070		1.7540	2.5030	2.5186	3.0720
H12	4.4474	2.7561	2.1551	1.0954	2.1578	5.0548	3.1051	2.5553	2.5070	3.0605	1.7540		2.5030	3.0720	2.5186
H13	6.2187	4.7028	3.4881	2.1779	1.0914	7.0851	4.8838	4.8838	3.7673	3.7673	2.5030	2.5030		1.7649	1.7649
H14	5.3831	4.2095	2.7933	2.1719	1.0929	6.4317	4.4099	4.7515	3.1178	2.5733	2.5186	3.0720	1.7649		1.7640
H15	5.3831	4.2095	2.7933	2.1719	1.0929	6.4317	4.7515	4.4099	2.5733	3.1178	3.0720	2.5186	1.7649	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.054	S1	C2	H7	109.310
S1	C2	H8	109.310	C2	S1	H6	96.542
C2	C3	C4	112.145	C2	C3	H9	109.373
C2	C3	H10	109.373	C3	C2	H7	110.180
C3	C2	H8	110.180	C3	C4	C5	112.110
C3	C4	H11	109.383	C3	C4	H12	109.383
C4	C3	H9	109.591	C4	C3	H10	109.591
C4	C5	H13	111.539	C4	C5	H14	110.969
C4	C5	H15	110.969	C5	C4	H11	109.709
C5	C4	H12	109.709	H7	C2	H8	108.788
H9	C3	H10	106.613	H11	C4	H12	106.380
H13	C5	H14	107.793	H13	C5	H15	107.793
H14	C5	H15	107.608

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

using model chemistry: M06-2X/6-311G*

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	-0.095
2	C	-0.606
3	C	-0.470
4	C	-0.451
5	C	-0.668
6	H	0.147
7	H	0.258
8	H	0.258
9	H	0.244
10	H	0.244
11	H	0.227
12	H	0.227
13	H	0.231
14	H	0.227
15	H	0.227

	x	y	z	Total
	-1.864	0.187	0.000	1.873
CHELPG
AIM
ESP

	x	y	z
x	9.568	-1.523	0.000
y	-1.523	11.050	0.000
z	0.000	0.000	7.288

<r²>	261.637
(<r²>)^1/2	16.175

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

using model chemistry: M06-2X/6-311G*

States and conformations

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