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	hartrees
Energy at 0K	-555.784891
Energy at 298.15K
HF Energy	-554.836483
Nuclear repulsion energy	224.205342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3205	23.49
2	A'	3147	3147	22.33
3	A'	3121	3121	34.08
4	A'	3119	3119	8.01
5	A'	3112	3112	3.65
6	A'	2782	2782	3.25
7	A'	1560	1560	4.48
8	A'	1548	1548	1.11
9	A'	1538	1538	0.72
10	A'	1533	1533	2.27
11	A'	1458	1458	2.59
12	A'	1443	1443	3.55
13	A'	1375	1375	7.45
14	A'	1288	1288	20.31
15	A'	1170	1170	1.90
16	A'	1116	1116	0.22
17	A'	1077	1077	0.12
18	A'	959	959	2.20
19	A'	881	881	1.59
20	A'	788	788	2.16
21	A'	398	398	0.76
22	A'	330	330	0.71
23	A'	155	155	1.26
24	A"	3208	3208	27.08
25	A"	3203	3203	18.01
26	A"	3170	3170	13.03
27	A"	3150	3150	1.13
28	A"	1552	1552	6.52
29	A"	1378	1378	0.13
30	A"	1350	1350	0.71
31	A"	1266	1266	0.56
32	A"	1113	1113	0.74
33	A"	952	952	1.56
34	A"	812	812	0.00
35	A"	755	755	3.57
36	A"	260	260	0.03
37	A"	200	200	15.98
38	A"	118	118	2.55
39	A"	102	102	2.62

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.827	0.000
C2	-0.220	-0.985	0.000
C3	0.000	0.521	0.000
C4	-1.319	1.287	0.000
C5	-1.105	2.796	0.000
H6	0.927	-3.078	0.000
H7	-0.783	-1.280	0.883
H8	-0.783	-1.280	-0.883
H9	0.587	0.802	-0.876
H10	0.587	0.802	0.876
H11	-1.904	0.998	0.875
H12	-1.904	0.998	-0.875
H13	-2.054	3.331	0.000
H14	-0.545	3.110	0.880
H15	-0.545	3.110	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8196	2.7300	4.1290	5.2548	1.3355	2.4108	2.4108	2.8857	2.8857	4.4286	4.4286	6.2031	5.3753	5.3753
C2	1.8196		1.5225	2.5237	3.8836	2.3869	1.0876	1.0876	2.1481	2.1481	2.7444	2.7444	4.6892	4.2007	4.2007
C3	2.7300	1.5225		1.5252	2.5293	3.7170	2.1536	2.1536	1.0914	1.0914	2.1490	2.1490	3.4801	2.7874	2.7874
C4	4.1290	2.5237	1.5252		1.5245	4.9091	2.7671	2.7671	2.1533	2.1533	1.0914	1.0914	2.1720	2.1670	2.1670
C5	5.2548	3.8836	2.5293	1.5245		6.2161	4.1835	4.1835	2.7584	2.7584	2.1537	2.1537	1.0886	1.0894	1.0894
H6	1.3355	2.3869	3.7170	4.9091	6.2161		2.6335	2.6335	3.9926	3.9926	5.0391	5.0391	7.0683	6.4209	6.4209
H7	2.4108	1.0876	2.1536	2.7671	4.1835	2.6335		1.7657	3.0508	2.4929	2.5389	3.0879	4.8638	4.3962	4.7364
H8	2.4108	1.0876	2.1536	2.7671	4.1835	2.6335	1.7657		2.4929	3.0508	3.0879	2.5389	4.8638	4.7364	4.3962
H9	2.8857	2.1481	1.0914	2.1533	2.7584	3.9926	3.0508	2.4929		1.7518	3.0514	2.4992	3.7598	3.1125	2.5700
H10	2.8857	2.1481	1.0914	2.1533	2.7584	3.9926	2.4929	3.0508	1.7518		2.4992	3.0514	3.7598	2.5700	3.1125
H11	4.4286	2.7444	2.1490	1.0914	2.1537	5.0391	2.5389	3.0879	3.0514	2.4992		1.7496	2.4964	2.5117	3.0639
H12	4.4286	2.7444	2.1490	1.0914	2.1537	5.0391	3.0879	2.5389	2.4992	3.0514	1.7496		2.4964	3.0639	2.5117
H13	6.2031	4.6892	3.4801	2.1720	1.0886	7.0683	4.8638	4.8638	3.7598	3.7598	2.4964	2.4964		1.7608	1.7608
H14	5.3753	4.2007	2.7874	2.1670	1.0894	6.4209	4.3962	4.7364	3.1125	2.5700	2.5117	3.0639	1.7608		1.7598
H15	5.3753	4.2007	2.7874	2.1670	1.0894	6.4209	4.7364	4.3962	2.5700	3.1125	3.0639	2.5117	1.7608	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.223	S1	C2	H7	109.453
S1	C2	H8	109.453	C2	S1	H6	97.127
C2	C3	C4	111.806	C2	C3	H9	109.429
C2	C3	H10	109.429	C3	C2	H7	110.081
C3	C2	H8	110.081	C3	C4	C5	112.071
C3	C4	H11	109.305	C3	C4	H12	109.305
C4	C3	H9	109.648	C4	C3	H10	109.648
C4	C5	H13	111.355	C4	C5	H14	110.906
C4	C5	H15	110.906	C5	C4	H11	109.729
C5	C4	H12	109.729	H7	C2	H8	108.534
H9	C3	H10	106.749	H11	C4	H12	106.547
H13	C5	H14	107.889	H13	C5	H15	107.889
H14	C5	H15	107.745

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: MP3=FULL/6-31G(2df,p)

States and conformations

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