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	hartrees
Energy at 0K	-556.211721
Energy at 298.15K	-556.222227
Nuclear repulsion energy	232.673284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3022	27.49
2	A	3059	3015	29.86
3	A	3054	3010	57.32
4	A	3048	3004	11.98
5	A	3044	3001	1.70
6	A	2990	2947	35.62
7	A	2980	2937	18.82
8	A	2975	2933	20.94
9	A	2965	2922	4.91
10	A	2626	2589	24.98
11	A	1489	1468	10.14
12	A	1487	1465	7.72
13	A	1476	1455	3.24
14	A	1468	1447	0.53
15	A	1455	1435	4.08
16	A	1398	1378	7.61
17	A	1379	1359	6.55
18	A	1343	1324	3.20
19	A	1328	1309	2.07
20	A	1253	1235	28.10
21	A	1215	1197	4.99
22	A	1173	1156	5.38
23	A	1126	1110	3.56
24	A	1067	1052	3.63
25	A	960	946	2.12
26	A	951	937	1.18
27	A	916	903	2.07
28	A	886	874	2.09
29	A	861	848	3.00
30	A	784	773	3.35
31	A	713	703	2.20
32	A	412	407	0.15
33	A	382	376	1.26
34	A	328	324	0.18
35	A	246	243	0.08
36	A	222	219	0.27
37	A	200	197	2.45
38	A	166	164	14.53
39	A	86	85	10.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.000	1.458	0.165
H2	0.093	2.045	-0.053
H3	1.163	1.487	1.259
H4	1.856	1.962	-0.316
S5	-1.914	0.067	-0.121
H6	-2.709	-0.893	0.422
C7	2.175	-0.775	-0.057
H8	2.114	-1.810	-0.437
H9	3.036	-0.286	-0.545
H10	2.390	-0.824	1.026
C11	-0.304	-0.734	0.321
H12	-0.326	-1.779	-0.031
H13	-0.189	-0.738	1.420
C14	0.878	0.007	-0.326
H15	0.705	0.022	-1.421

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1030	1.1056	1.1037	3.2420	4.3989	2.5326	3.5044	2.7725	2.8062	2.5552	3.5036	2.7945	1.5364	2.1598
H2	1.1030		1.7825	1.7842	2.8187	4.0878	3.5056	4.3698	3.7862	3.8301	2.8321	3.8473	3.1616	2.2011	2.5176
H3	1.1056	1.7825		1.7849	3.6591	4.6214	2.8060	3.8278	3.1471	2.6265	2.8224	3.8146	2.6089	2.1872	3.0881
H4	1.1037	1.7842	1.7849		4.2240	5.4345	2.7682	3.7831	2.5493	3.1383	3.5129	4.3406	3.8062	2.1858	2.5122
S5	3.2420	2.8187	3.6591	4.2240		1.3597	4.1758	4.4557	4.9807	4.5425	1.8521	2.4371	2.4492	2.8009	2.9240
H6	4.3989	4.0878	4.6214	5.4345	1.3597		4.9086	4.9837	5.8568	5.1346	2.4120	2.5818	2.7144	3.7733	3.9852
C7	2.5326	3.5056	2.8060	2.7682	4.1758	4.9086		1.1042	1.1037	1.1056	2.5081	2.6955	2.7877	1.5382	2.1578
H8	3.5044	4.3698	3.8278	3.7831	4.4557	4.9837	1.1042		1.7844	1.7863	2.7532	2.4741	3.1466	2.2004	2.5117
H9	2.7725	3.7862	3.1471	2.5493	4.9807	5.8568	1.1037	1.7844		1.7822	3.4792	3.7144	3.8032	2.1881	2.5090
H10	2.8062	3.8301	2.6265	3.1383	4.5425	5.1346	1.1056	1.7863	1.7822		2.7861	3.0673	2.6100	2.1918	3.0889
C11	2.5552	2.8321	2.8224	3.5129	1.8521	2.4120	2.5081	2.7532	3.4792	2.7861		1.1030	1.1050	1.5383	2.1495
H12	3.5036	3.8473	3.8146	4.3406	2.4371	2.5818	2.6955	2.4741	3.7144	3.0673	1.1030		1.7910	2.1747	2.4971
H13	2.7945	3.1616	2.6089	3.8062	2.4492	2.7144	2.7877	3.1466	3.8032	2.6100	1.1050	1.7910		2.1780	3.0729
C14	1.5364	2.2011	2.1872	2.1858	2.8009	3.7733	1.5382	2.2004	2.1881	2.1918	1.5383	2.1747	2.1780		1.1080
H15	2.1598	2.5176	3.0881	2.5122	2.9240	3.9852	2.1578	2.5117	2.5090	3.0889	2.1495	2.4971	3.0729	1.1080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.924	C1	C14	C11	112.413
C1	C14	H15	108.438	H2	C1	H3	107.614
H2	C1	H4	107.908	H2	C1	C14	111.969
H3	C1	H4	107.775	H3	C1	C14	110.701
H4	C1	C14	110.709	S5	C11	H12	108.445
S5	C11	H13	109.223	S5	C11	C14	111.072
H6	S5	C11	96.142	C7	C14	C11	109.228
C7	C14	H15	108.166	H8	C7	H9	107.840
H8	C7	H10	107.876	H8	C7	C14	111.709
H9	C7	H10	107.543	H9	C7	C14	110.759
H10	C7	C14	110.945	C11	C14	H15	107.523
H12	C11	H13	108.413	H12	C11	C14	109.743
H13	C11	C14	109.888

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31G*

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	C	-0.483
2	H	0.183
3	H	0.155
4	H	0.157
5	S	-0.101
6	H	0.103
7	C	-0.481
8	H	0.157
9	H	0.163
10	H	0.156
11	C	-0.431
12	H	0.184
13	H	0.181
14	C	-0.105
15	H	0.161

	x	y	z	Total
	1.108	-1.203	0.624	1.750
CHELPG
AIM
ESP

	x	y	z
x	10.966	-0.023	-0.032
y	-0.023	8.511	-0.237
z	-0.032	-0.237	7.425

<r²>	203.352
(<r²>)^1/2	14.260

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)