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	hartrees
Energy at 0K	-556.574121
Energy at 298.15K	-556.584857
HF Energy	-556.574121
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	2992	30.59
2	A	3149	2987	33.30
3	A	3148	2986	49.77
4	A	3141	2979	19.50
5	A	3138	2976	7.17
6	A	3088	2929	32.27
7	A	3072	2914	9.32
8	A	3067	2909	15.75
9	A	3063	2905	25.18
10	A	2792	2649	24.68
11	A	1546	1466	15.77
12	A	1544	1465	2.96
13	A	1534	1455	5.18
14	A	1522	1443	0.34
15	A	1509	1431	4.63
16	A	1461	1386	8.67
17	A	1444	1369	7.69
18	A	1406	1334	4.14
19	A	1387	1315	2.07
20	A	1315	1248	27.02
21	A	1267	1201	3.60
22	A	1219	1156	5.38
23	A	1172	1111	3.14
24	A	1115	1058	3.26
25	A	1000	948	1.46
26	A	991	940	0.40
27	A	953	904	1.74
28	A	934	886	3.25
29	A	891	845	2.48
30	A	820	778	2.97
31	A	749	710	1.88
32	A	434	411	0.09
33	A	405	384	1.30
34	A	348	330	0.19
35	A	264	250	0.05
36	A	238	226	0.20
37	A	213	202	1.94
38	A	166	157	15.75
39	A	78	74	11.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.027	1.451	0.163
H2	0.146	2.058	-0.064
H3	1.180	1.475	1.250
H4	1.894	1.927	-0.308
S5	-1.913	0.069	-0.123
H6	-2.712	-0.861	0.427
C7	2.157	-0.791	-0.059
H8	2.081	-1.814	-0.443
H9	3.019	-0.315	-0.538
H10	2.363	-0.848	1.017
C11	-0.314	-0.714	0.326
H12	-0.339	-1.756	-0.008
H13	-0.200	-0.705	1.415
C14	0.875	0.006	-0.325
H15	0.704	0.022	-1.410

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0942	1.0972	1.0952	3.2615	4.4039	2.5201	3.4841	2.7527	2.7920	2.5520	3.4895	2.7785	1.5325	2.1498
H2	1.0942		1.7701	1.7696	2.8638	4.1149	3.4875	4.3458	3.7566	3.8115	2.8375	3.8453	3.1535	2.1934	2.5041
H3	1.0972	1.7701		1.7718	3.6641	4.6125	2.7933	3.8076	3.1279	2.6171	2.8067	3.7847	2.5851	2.1751	3.0679
H4	1.0952	1.7696	1.7718		4.2403	5.4337	2.7418	3.7482	2.5189	3.1101	3.5002	4.3169	3.7786	2.1741	2.5020
S5	3.2615	2.8638	3.6641	4.2403		1.3439	4.1609	4.4282	4.9649	4.5196	1.8367	2.4134	2.4297	2.7965	2.9172
H6	4.4039	4.1149	4.6125	5.4337	1.3439		4.8936	4.9639	5.8373	5.1088	2.4045	2.5734	2.7040	3.7663	3.9780
C7	2.5201	3.4875	2.7933	2.7418	4.1609	4.8936		1.0956	1.0952	1.0970	2.5019	2.6761	2.7809	1.5331	2.1446
H8	3.4841	4.3458	3.8076	3.7482	4.4282	4.9639	1.0956		1.7710	1.7736	2.7456	2.4594	3.1441	2.1871	2.4911
H9	2.7527	3.7566	3.1279	2.5189	4.9649	5.8373	1.0952	1.7710		1.7701	3.4663	3.6921	3.7851	2.1784	2.4970
H10	2.7920	3.8115	2.6171	3.1101	4.5196	5.1088	1.0970	1.7736	1.7701		2.7679	3.0287	2.5969	2.1784	3.0662
C11	2.5520	2.8375	2.8067	3.5002	1.8367	2.4045	2.5019	2.7456	3.4663	2.7679		1.0939	1.0956	1.5353	2.1429
H12	3.4895	3.8453	3.7847	4.3169	2.4134	2.5734	2.6761	2.4594	3.6921	3.0287	1.0939		1.7743	2.1631	2.4930
H13	2.7785	3.1535	2.5851	3.7786	2.4297	2.7040	2.7809	3.1441	3.7851	2.5969	1.0956	1.7743		2.1659	3.0543
C14	1.5325	2.1934	2.1751	2.1741	2.7965	3.7663	1.5331	2.1871	2.1784	2.1784	1.5353	2.1631	2.1659		1.0983
H15	2.1498	2.5041	3.0679	2.5020	2.9172	3.9780	2.1446	2.4911	2.4970	3.0662	2.1429	2.4930	3.0543	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.588	C1	C14	C11	112.582
C1	C14	H15	108.478	H2	C1	H3	107.758
H2	C1	H4	107.851	H2	C1	C14	112.165
H3	C1	H4	107.828	H3	C1	C14	110.519
H4	C1	C14	110.560	S5	C11	H12	108.193
S5	C11	H13	109.289	S5	C11	C14	111.750
H6	S5	C11	97.004	C7	C14	C11	109.253
C7	C14	H15	108.038	H8	C7	H9	107.874
H8	C7	H10	107.978	H8	C7	C14	111.527
H9	C7	H10	107.698	H9	C7	C14	110.860
H10	C7	C14	110.753	C11	C14	H15	107.758
H12	C11	H13	108.267	H12	C11	C14	109.573
H13	C11	C14	109.693

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

using model chemistry: wB97X-D/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	-0.494
2	H	0.187
3	H	0.158
4	H	0.164
5	S	-0.096
6	H	0.102
7	C	-0.492
8	H	0.164
9	H	0.170
10	H	0.160
11	C	-0.439
12	H	0.190
13	H	0.186
14	C	-0.127
15	H	0.169

	x	y	z	Total
	1.094	-1.219	0.677	1.772
CHELPG
AIM
ESP

	x	y	z
x	10.464	-0.036	-0.028
y	-0.036	8.210	-0.234
z	-0.028	-0.234	7.321

<r²>	201.483
(<r²>)^1/2	14.194

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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