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	hartrees
Energy at 0K	-555.570073
Energy at 298.15K	-555.580916
HF Energy	-554.821562
Nuclear repulsion energy	235.495212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3021	22.16
2	A	3223	3011	29.15
3	A	3218	3007	49.82
4	A	3214	3003	5.86
5	A	3206	2996	4.66
6	A	3139	2933	30.02
7	A	3127	2922	11.93
8	A	3123	2918	8.72
9	A	3120	2915	18.49
10	A	2838	2652	12.68
11	A	1570	1467	11.06
12	A	1566	1463	3.90
13	A	1556	1454	2.59
14	A	1549	1447	0.52
15	A	1538	1437	4.81
16	A	1475	1378	6.90
17	A	1457	1362	4.74
18	A	1425	1331	2.94
19	A	1411	1318	2.85
20	A	1334	1247	26.31
21	A	1287	1203	3.28
22	A	1241	1159	3.58
23	A	1193	1115	2.76
24	A	1135	1061	2.67
25	A	1021	954	1.53
26	A	1006	940	0.51
27	A	963	900	1.37
28	A	947	885	3.27
29	A	913	853	1.56
30	A	841	786	1.88
31	A	770	720	0.87
32	A	438	409	0.05
33	A	407	380	0.96
34	A	350	327	0.10
35	A	267	249	0.03
36	A	239	223	0.21
37	A	216	202	1.72
38	A	168	157	14.60
39	A	87	81	10.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.989	1.443	0.164
H2	0.101	2.029	-0.062
H3	1.136	1.460	1.245
H4	1.844	1.933	-0.299
S5	-1.891	0.065	-0.121
H6	-2.669	-0.866	0.424
C7	2.152	-0.768	-0.056
H8	2.090	-1.788	-0.432
H9	3.001	-0.283	-0.535
H10	2.353	-0.812	1.014
C11	-0.307	-0.724	0.320
H12	-0.322	-1.758	-0.020
H13	-0.181	-0.719	1.403
C14	0.866	0.006	-0.327
H15	0.694	0.020	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0875	1.0904	1.0887	3.2052	4.3338	2.5080	3.4653	2.7420	2.7692	2.5297	3.4640	2.7530	1.5243	2.1406
H2	1.0875		1.7613	1.7611	2.7983	4.0367	3.4682	4.3199	3.7389	3.7816	2.8094	3.8110	3.1273	2.1794	2.4893
H3	1.0904	1.7613		1.7628	3.6017	4.5347	2.7730	3.7778	3.1123	2.5879	2.7760	3.7523	2.5513	2.1586	3.0497
H4	1.0887	1.7611	1.7628		4.1794	5.3595	2.7289	3.7313	2.5111	3.0852	3.4737	4.2884	3.7458	2.1614	2.4921
S5	3.2052	2.7983	3.6017	4.1794		1.3304	4.1282	4.4016	4.9218	4.4793	1.8236	2.4072	2.4207	2.7649	2.8868
H6	4.3338	4.0367	4.5347	5.3595	1.3304		4.8464	4.9227	5.7807	5.0568	2.3691	2.5504	2.6777	3.7178	3.9302
C7	2.5080	3.4682	2.7730	2.7289	4.1282	4.8464		1.0890	1.0887	1.0902	2.4880	2.6650	2.7528	1.5250	2.1378
H8	3.4653	4.3199	3.7778	3.7313	4.4016	4.9227	1.0890		1.7625	1.7643	2.7280	2.4467	3.1094	2.1739	2.4833
H9	2.7420	3.7389	3.1123	2.5111	4.9218	5.7807	1.0887	1.7625		1.7611	3.4452	3.6720	3.7519	2.1648	2.4851
H10	2.7692	3.7816	2.5879	3.0852	4.4793	5.0568	1.0902	1.7643	1.7611		2.7500	3.0192	2.5653	2.1630	3.0504
C11	2.5297	2.8094	2.7760	3.4737	1.8236	2.3691	2.4880	2.7280	3.4452	2.7500		1.0886	1.0902	1.5252	2.1297
H12	3.4640	3.8110	3.7523	4.2884	2.4072	2.5504	2.6650	2.4467	3.6720	3.0192	1.0886		1.7673	2.1483	2.4728
H13	2.7530	3.1273	2.5513	3.7458	2.4207	2.6777	2.7528	3.1094	3.7519	2.5653	1.0902	1.7673		2.1484	3.0342
C14	1.5243	2.1794	2.1586	2.1614	2.7649	3.7178	1.5250	2.1739	2.1648	2.1630	1.5252	2.1483	2.1484		1.0932
H15	2.1406	2.4893	3.0497	2.4921	2.8868	3.9302	2.1378	2.4833	2.4851	3.0504	2.1297	2.4728	3.0342	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.663	C1	C14	C11	112.100
C1	C14	H15	108.603	H2	C1	H3	107.945
H2	C1	H4	108.046	H2	C1	C14	112.034
H3	C1	H4	107.989	H3	C1	C14	110.187
H4	C1	C14	110.507	S5	C11	H12	108.872
S5	C11	H13	109.780	S5	C11	C14	110.992
H6	S5	C11	96.119	C7	C14	C11	109.308
C7	C14	H15	108.340	H8	C7	H9	108.067
H8	C7	H10	108.116	H8	C7	C14	111.443
H9	C7	H10	107.857	H9	C7	C14	110.733
H10	C7	C14	110.498	C11	C14	H15	107.708
H12	C11	H13	108.412	H12	C11	C14	109.412
H13	C11	C14	109.327

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

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

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