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	hartrees
Energy at 0K	-549.884016
Energy at 298.15K
HF Energy	-549.803365
Nuclear repulsion energy	220.466732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3526	2.58
2	A'	3384	3384	9.38
3	A'	3377	3377	0.02
4	A'	3353	3353	3.12
5	A'	3348	3348	4.88
6	A'	3023	3023	26.30
7	A'	1726	1726	1.09
8	A'	1717	1717	0.91
9	A'	1705	1705	0.25
10	A'	1695	1695	0.89
11	A'	1607	1607	0.19
12	A'	1571	1571	2.94
13	A'	1495	1495	1.61
14	A'	1397	1397	28.28
15	A'	1248	1248	0.37
16	A'	1174	1174	1.40
17	A'	1148	1148	1.49
18	A'	1059	1059	5.11
19	A'	975	975	1.16
20	A'	896	896	0.40
21	A'	408	408	0.63
22	A'	341	341	0.37
23	A'	161	161	0.58
24	A"	3528	3528	4.24
25	A"	3497	3497	8.50
26	A"	3483	3483	0.11
27	A"	3456	3456	6.07
28	A"	1716	1716	2.66
29	A"	1457	1457	0.00
30	A"	1437	1437	0.02
31	A"	1366	1366	0.11
32	A"	1193	1193	0.21
33	A"	1022	1022	0.40
34	A"	867	867	0.34
35	A"	794	794	5.14
36	A"	241	241	0.00
37	A"	208	208	10.21
38	A"	114	114	0.98
39	A"	96	96	0.22

Atom	x (Å)	y (Å)	z (Å)
S1	1.453	-1.841	0.000
C2	-0.180	-1.011	0.000
C3	0.000	0.538	0.000
C4	-1.369	1.286	0.000
C5	-1.193	2.831	0.000
H6	0.926	-3.090	0.000
H7	-0.766	-1.305	0.889
H8	-0.766	-1.305	-0.889
H9	0.581	0.840	-0.888
H10	0.581	0.840	0.888
H11	-1.949	0.983	0.888
H12	-1.949	0.983	-0.888
H13	-2.172	3.332	0.000
H14	-0.638	3.159	0.891
H15	-0.638	3.159	-0.891

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8314	2.7877	4.2118	5.3693	1.3550	2.4499	2.4499	2.9561	2.9561	4.5094	4.5094	6.3168	5.4919	5.4919
C2	1.8314		1.5595	2.5865	3.9733	2.3545	1.1047	1.1047	2.1894	2.1894	2.8098	2.8098	4.7783	4.2882	4.2882
C3	2.7877	1.5595		1.5597	2.5847	3.7441	2.1849	2.1849	1.1033	1.1033	2.1873	2.1873	3.5391	2.8403	2.8403
C4	4.2118	2.5865	1.5597		1.5548	4.9409	2.8044	2.8044	2.1881	2.1881	1.1032	1.1032	2.1981	2.1988	2.1988
C5	5.3693	3.9733	2.5847	1.5548		6.2885	4.2516	4.2516	2.8105	2.8105	2.1849	2.1849	1.1000	1.0999	1.0999
H6	1.3550	2.3545	3.7441	4.9409	6.2885		2.6154	2.6154	4.0437	4.0437	5.0637	5.0637	7.1301	6.5023	6.5023
H7	2.4499	1.1047	2.1849	2.8044	4.2516	2.6154		1.7776	3.0940	2.5328	2.5753	3.1289	4.9260	4.4652	4.8068
H8	2.4499	1.1047	2.1849	2.8044	4.2516	2.6154	1.7776		2.5328	3.0940	3.1289	2.5753	4.9260	4.8068	4.4652
H9	2.9561	2.1894	1.1033	2.1881	2.8105	4.0437	3.0940	2.5328		1.7766	3.0941	2.5333	3.8181	3.1664	2.6191
H10	2.9561	2.1894	1.1033	2.1881	2.8105	4.0437	2.5328	3.0940	1.7766		2.5333	3.0941	3.8181	2.6191	3.1664
H11	4.5094	2.8098	2.1873	1.1032	2.1849	5.0637	2.5753	3.1289	3.0941	2.5333		1.7765	2.5210	2.5398	3.1010
H12	4.5094	2.8098	2.1873	1.1032	2.1849	5.0637	3.1289	2.5753	2.5333	3.0941	1.7765		2.5210	3.1010	2.5398
H13	6.3168	4.7783	3.5391	2.1981	1.1000	7.1301	4.9260	4.9260	3.8181	3.8181	2.5210	2.5210		1.7831	1.7831
H14	5.4919	4.2882	2.8403	2.1988	1.0999	6.5023	4.4652	4.8068	3.1664	2.6191	2.5398	3.1010	1.7831		1.7822
H15	5.4919	4.2882	2.8403	2.1988	1.0999	6.5023	4.8068	4.4652	2.6191	3.1664	3.1010	2.5398	1.7831	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.338	S1	C2	H7	110.660
S1	C2	H8	110.660	C2	S1	H6	94.090
C2	C3	C4	112.035	C2	C3	H9	109.421
C2	C3	H10	109.421	C3	C2	H7	108.988
C3	C2	H8	108.988	C3	C4	C5	112.174
C3	C4	H11	109.251	C3	C4	H12	109.251
C4	C3	H9	109.300	C4	C3	H10	109.300
C4	C5	H13	110.612	C4	C5	H14	110.666
C4	C5	H15	110.666	C5	C4	H11	109.395
C5	C4	H12	109.395	H7	C2	H8	107.127
H9	C3	H10	107.243	H11	C4	H12	107.249
H13	C5	H14	108.296	H13	C5	H15	108.296
H14	C5	H15	108.215

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

using model chemistry: B2PLYP/STO-3G

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	0.096
2	C	-0.200
3	C	-0.117
4	C	-0.113
5	C	-0.199
6	H	-0.034
7	H	0.062
8	H	0.062
9	H	0.063
10	H	0.063
11	H	0.061
12	H	0.061
13	H	0.066
14	H	0.065
15	H	0.065

	x	y	z	Total
	-0.899	-0.170	0.000	0.915
CHELPG
AIM
ESP

	x	y	z
x	4.438	-0.750	0.000
y	-0.750	5.401	0.000
z	0.000	0.000	3.155

<r²>	266.759
(<r²>)^1/2	16.333

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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