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	hartrees
Energy at 0K	-554.836771
Energy at 298.15K
HF Energy	-554.836771
Nuclear repulsion energy	223.628668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3234	2929	53.82
2	A'	3206	2903	36.63
3	A'	3169	2869	41.21
4	A'	3163	2865	14.22
5	A'	3155	2857	25.66
6	A'	2867	2596	8.13
7	A'	1630	1476	2.53
8	A'	1618	1465	1.26
9	A'	1611	1459	3.00
10	A'	1608	1456	0.26
11	A'	1541	1396	1.52
12	A'	1530	1385	4.79
13	A'	1459	1321	8.57
14	A'	1366	1237	30.42
15	A'	1220	1104	1.65	10.19	0.15	0.27
16	A'	1130	1023	0.54
17	A'	1096	992	0.26
18	A'	997	902	1.47
19	A'	916	830	1.59
20	A'	799	724	6.01
21	A'	415	376	0.79
22	A'	342	310	1.06
23	A'	163	148	1.39
24	A"	3260	2952	36.59
25	A"	3231	2926	70.14
26	A"	3206	2903	11.14
27	A"	3179	2879	4.02
28	A"	1616	1464	5.09
29	A"	1440	1304	0.16
30	A"	1414	1281	0.75
31	A"	1335	1209	0.25
32	A"	1165	1055	0.77
33	A"	995	901	0.98
34	A"	847	767	0.00
35	A"	785	711	2.45
36	A"	263	238	0.04
37	A"	205	185	16.84
38	A"	118	107	1.90
39	A"	101	91	3.72

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.843	0.000
C2	-0.218	-0.987	0.000
C3	0.000	0.524	0.000
C4	-1.318	1.301	0.000
C5	-1.109	2.814	0.000
H6	0.940	-3.091	0.000
H7	-0.775	-1.288	0.879
H8	-0.775	-1.288	-0.879
H9	0.587	0.802	-0.872
H10	0.587	0.802	0.872
H11	-1.905	1.017	0.871
H12	-1.905	1.017	-0.871
H13	-2.060	3.339	0.000
H14	-0.554	3.133	0.877
H15	-0.554	3.133	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8240	2.7466	4.1515	5.2872	1.3270	2.4043	2.4043	2.8998	2.8998	4.4510	4.4510	6.2271	5.4152	5.4152
C2	1.8240		1.5271	2.5392	3.9050	2.4007	1.0829	1.0829	2.1476	2.1476	2.7605	2.7605	4.7023	4.2265	4.2265
C3	2.7466	1.5271		1.5300	2.5449	3.7348	2.1577	2.1577	1.0876	1.0876	2.1517	2.1517	3.4881	2.8080	2.8080
C4	4.1515	2.5392	1.5300		1.5275	4.9381	2.7873	2.7873	2.1538	2.1538	1.0883	1.0883	2.1688	2.1705	2.1705
C5	5.2872	3.9050	2.5449	1.5275		6.2504	4.2085	4.2085	2.7726	2.7726	2.1503	2.1503	1.0855	1.0866	1.0866
H6	1.3270	2.4007	3.7348	4.9381	6.2504		2.6388	2.6388	4.0049	4.0049	5.0714	5.0714	7.0949	6.4604	6.4604
H7	2.4043	1.0829	2.1577	2.7873	4.2085	2.6388		1.7573	3.0479	2.4949	2.5663	3.1061	4.8816	4.4267	4.7623
H8	2.4043	1.0829	2.1577	2.7873	4.2085	2.6388	1.7573		2.4949	3.0479	3.1061	2.5663	4.8816	4.7623	4.4267
H9	2.8998	2.1476	1.0876	2.1538	2.7726	4.0049	3.0479	2.4949		1.7444	3.0488	2.5011	3.7685	3.1299	2.5952
H10	2.8998	2.1476	1.0876	2.1538	2.7726	4.0049	2.4949	3.0479	1.7444		2.5011	3.0488	3.7685	2.5952	3.1299
H11	4.4510	2.7605	2.1517	1.0883	2.1503	5.0714	2.5663	3.1061	3.0488	2.5011		1.7423	2.4855	2.5114	3.0602
H12	4.4510	2.7605	2.1517	1.0883	2.1503	5.0714	3.1061	2.5663	2.5011	3.0488	1.7423		2.4855	3.0602	2.5114
H13	6.2271	4.7023	3.4881	2.1688	1.0855	7.0949	4.8816	4.8816	3.7685	3.7685	2.4855	2.4855		1.7552	1.7552
H14	5.4152	4.2265	2.8080	2.1705	1.0866	6.4604	4.4267	4.7623	3.1299	2.5952	2.5114	3.0602	1.7552		1.7550
H15	5.4152	4.2265	2.8080	2.1705	1.0866	6.4604	4.7623	4.4267	2.5952	3.1299	3.0602	2.5114	1.7552	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.775	S1	C2	H7	108.920
S1	C2	H8	108.920	C2	S1	H6	98.022
C2	C3	C4	112.321	C2	C3	H9	109.288
C2	C3	H10	109.288	C3	C2	H7	110.361
C3	C2	H8	110.361	C3	C4	C5	112.686
C3	C4	H11	109.371	C3	C4	H12	109.371
C4	C3	H9	109.574	C4	C3	H10	109.574
C4	C5	H13	111.068	C4	C5	H14	111.137
C4	C5	H15	111.137	C5	C4	H11	109.433
C5	C4	H12	109.433	H7	C2	H8	108.464
H9	C3	H10	106.630	H11	C4	H12	106.349
H13	C5	H14	107.814	H13	C5	H15	107.814
H14	C5	H15	107.711

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

using model chemistry: HF/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.242
2	C	-0.265
3	C	-0.244
4	C	-0.226
5	C	-0.410
6	H	0.156
7	H	0.153
8	H	0.153
9	H	0.139
10	H	0.139
11	H	0.122
12	H	0.122
13	H	0.136
14	H	0.134
15	H	0.134

	x	y	z	Total
	-1.864	0.281	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	8.959	-1.408	0.000
y	-1.408	10.319	0.000
z	0.000	0.000	7.503

<r²>	262.626
(<r²>)^1/2	16.206

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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