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	hartrees
Energy at 0K	-555.537313
Energy at 298.15K	-555.548141
HF Energy	-554.803364
Nuclear repulsion energy	234.482061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	2993	23.93
2	A	3179	2983	32.82
3	A	3178	2982	41.46
4	A	3171	2976	15.53
5	A	3168	2972	6.63
6	A	3120	2927	27.07
7	A	3098	2907	18.52
8	A	3093	2902	16.83
9	A	3092	2902	5.36
10	A	2756	2586	22.51
11	A	1570	1473	14.87
12	A	1565	1469	3.92
13	A	1558	1462	3.58
14	A	1550	1455	1.43
15	A	1543	1448	4.10
16	A	1485	1394	9.73
17	A	1469	1379	7.29
18	A	1436	1348	3.39
19	A	1422	1334	2.90
20	A	1344	1261	23.03
21	A	1291	1212	3.31
22	A	1243	1167	4.59
23	A	1196	1122	2.87
24	A	1139	1069	3.09
25	A	1020	957	1.44
26	A	1007	945	0.47
27	A	967	907	1.51
28	A	946	888	3.46
29	A	915	859	1.72
30	A	841	789	2.02
31	A	766	719	1.00
32	A	442	415	0.07
33	A	410	384	0.99
34	A	352	330	0.10
35	A	263	247	0.04
36	A	236	222	0.29
37	A	217	204	1.76
38	A	168	158	15.49
39	A	87	82	10.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.989	1.448	0.168
H2	0.087	2.029	-0.046
H3	1.153	1.466	1.252
H4	1.837	1.945	-0.312
S5	-1.894	0.062	-0.128
H6	-2.674	-0.853	0.474
C7	2.157	-0.770	-0.060
H8	2.095	-1.792	-0.447
H9	3.009	-0.277	-0.539
H10	2.361	-0.824	1.016
C11	-0.305	-0.725	0.326
H12	-0.316	-1.766	-0.007
H13	-0.186	-0.707	1.414
C14	0.867	0.007	-0.327
H15	0.690	0.023	-1.410

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0938	1.0962	1.0948	3.2119	4.3366	2.5173	3.4788	2.7489	2.7861	2.5341	3.4732	2.7525	1.5285	2.1468
H2	1.0938		1.7716	1.7724	2.7922	4.0249	3.4812	4.3350	3.7545	3.7995	2.8063	3.8162	3.1132	2.1849	2.4988
H3	1.0962	1.7716		1.7731	3.6276	4.5428	2.7802	3.7936	3.1128	2.5998	2.7904	3.7673	2.5581	2.1688	3.0629
H4	1.0948	1.7724	1.7731		4.1835	5.3670	2.7458	3.7491	2.5223	3.1156	3.4829	4.3019	3.7563	2.1681	2.4930
S5	3.2119	2.7922	3.6276	4.1835		1.3451	4.1364	4.4103	4.9318	4.4940	1.8300	2.4178	2.4264	2.7680	2.8847
H6	4.3366	4.0249	4.5428	5.3670	1.3451		4.8617	4.9470	5.8016	5.0644	2.3768	2.5736	2.6643	3.7306	3.9540
C7	2.5173	3.4812	2.7802	2.7458	4.1364	4.8617		1.0951	1.0947	1.0961	2.4935	2.6673	2.7690	1.5300	2.1459
H8	3.4788	4.3350	3.7936	3.7491	4.4103	4.9470	1.0951		1.7726	1.7744	2.7384	2.4511	3.1372	2.1819	2.4896
H9	2.7489	3.7545	3.1128	2.5223	4.9318	5.8016	1.0947	1.7726		1.7713	3.4550	3.6824	3.7693	2.1717	2.4953
H10	2.7861	3.7995	2.5998	3.1156	4.4940	5.0644	1.0961	1.7744	1.7713		2.7560	3.0169	2.5804	2.1738	3.0649
C11	2.5341	2.8063	2.7904	3.4829	1.8300	2.3768	2.4935	2.7384	3.4550	2.7560		1.0932	1.0945	1.5283	2.1367
H12	3.4732	3.8162	3.7673	4.3019	2.4178	2.5736	2.6673	2.4511	3.6824	3.0169	1.0932		1.7770	2.1551	2.4866
H13	2.7525	3.1132	2.5581	3.7563	2.4264	2.6643	2.7690	3.1372	3.7693	2.5804	1.0945	1.7770		2.1557	3.0456
C14	1.5285	2.1849	2.1688	2.1681	2.7680	3.7306	1.5300	2.1819	2.1717	2.1738	1.5283	2.1551	2.1557		1.0977
H15	2.1468	2.4988	3.0629	2.4930	2.8847	3.9540	2.1459	2.4896	2.4953	3.0649	2.1367	2.4866	3.0456	1.0977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.781	C1	C14	C11	111.990
C1	C14	H15	108.546	H2	C1	H3	107.987
H2	C1	H4	108.163	H2	C1	C14	111.789
H3	C1	H4	108.047	H3	C1	C14	110.353
H4	C1	C14	110.381	S5	C11	H12	108.994
S5	C11	H13	109.552	S5	C11	C14	110.706
H6	S5	C11	95.725	C7	C14	C11	109.237
C7	C14	H15	108.381	H8	C7	H9	108.091
H8	C7	H10	108.152	H8	C7	C14	111.360
H9	C7	H10	107.893	H9	C7	C14	110.570
H10	C7	C14	110.653	C11	C14	H15	107.791
H12	C11	H13	108.637	H12	C11	C14	109.473
H13	C11	C14	109.446

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

using model chemistry: MP3=FULL/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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All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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