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	hartrees
Energy at 0K	-552.588722
Energy at 298.15K	-552.599579
HF Energy	-552.095498
Nuclear repulsion energy	233.073622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3009	22.00
2	A	3156	3002	47.78
3	A	3152	2998	31.07
4	A	3147	2993	4.07
5	A	3145	2992	3.40
6	A	3097	2947	18.22
7	A	3090	2939	5.74
8	A	3077	2927	11.99
9	A	3072	2923	15.59
10	A	2781	2646	11.07
11	A	1608	1530	15.15
12	A	1604	1526	4.47
13	A	1595	1517	4.02
14	A	1591	1513	0.20
15	A	1574	1497	5.69
16	A	1501	1427	8.75
17	A	1482	1410	8.77
18	A	1433	1363	1.98
19	A	1418	1349	1.39
20	A	1354	1288	22.06
21	A	1306	1242	1.32
22	A	1241	1180	5.89
23	A	1182	1124	4.83
24	A	1141	1086	3.42
25	A	1010	961	0.90
26	A	1004	956	0.02
27	A	977	930	2.37
28	A	930	885	0.23
29	A	919	874	5.60
30	A	797	758	2.67
31	A	744	708	1.25
32	A	437	415	0.09
33	A	410	390	0.96
34	A	347	330	0.21
35	A	267	254	0.06
36	A	248	235	0.15
37	A	219	209	2.31
38	A	173	165	16.60
39	A	90	85	11.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	1.462	0.170
H2	0.082	2.033	-0.041
H3	1.159	1.459	1.255
H4	1.839	1.962	-0.312
S5	-1.907	0.062	-0.126
H6	-2.701	-0.848	0.452
C7	2.183	-0.773	-0.056
H8	2.118	-1.800	-0.434
H9	3.031	-0.276	-0.540
H10	2.370	-0.806	1.024
C11	-0.311	-0.736	0.330
H12	-0.324	-1.777	-0.008
H13	-0.179	-0.711	1.417
C14	0.873	0.005	-0.340
H15	0.697	0.019	-1.424

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0946	1.0969	1.0959	3.2330	4.3650	2.5427	3.5034	2.7722	2.7879	2.5603	3.5009	2.7656	1.5482	2.1705
H2	1.0946		1.7791	1.7794	2.8018	4.0361	3.5054	4.3580	3.7788	3.7985	2.8215	3.8320	3.1184	2.1971	2.5197
H3	1.0969	1.7791		1.7803	3.6411	4.5679	2.7841	3.7941	3.1209	2.5794	2.7992	3.7774	2.5550	2.1771	3.0761
H4	1.0959	1.7794	1.7803		4.2051	5.3941	2.7686	3.7746	2.5462	3.1193	3.5097	4.3309	3.7697	2.1827	2.5137
S5	3.2330	2.8018	3.6411	4.2051		1.3387	4.1753	4.4460	4.9675	4.5134	1.8419	2.4297	2.4422	2.7893	2.9103
H6	4.3650	4.0361	4.5679	5.3941	1.3387		4.9109	4.9915	5.8456	5.1033	2.3956	2.5931	2.7037	3.7590	3.9770
C7	2.5427	3.5054	2.7841	2.7686	4.1753	4.9109		1.0961	1.0959	1.0967	2.5241	2.7012	2.7845	1.5499	2.1692
H8	3.5034	4.3580	3.7941	3.7746	4.4460	4.9915	1.0961		1.7798	1.7821	2.7598	2.4793	3.1445	2.1950	2.5115
H9	2.7722	3.7788	3.1209	2.5462	4.9675	5.8456	1.0959	1.7798		1.7791	3.4844	3.7143	3.7851	2.1857	2.5133
H10	2.7879	3.7985	2.5794	3.1193	4.5134	5.1033	1.0967	1.7821	1.7791		2.7703	3.0440	2.5809	2.1819	3.0775
C11	2.5603	2.8215	2.7992	3.5097	1.8419	2.3956	2.5241	2.7598	3.4844	2.7703		1.0946	1.0952	1.5497	2.1592
H12	3.5009	3.8320	3.7774	4.3309	2.4297	2.5931	2.7012	2.4793	3.7143	3.0440	1.0946		1.7853	2.1728	2.5046
H13	2.7656	3.1184	2.5550	3.7697	2.4422	2.7037	2.7845	3.1445	3.7851	2.5809	1.0952	1.7853		2.1700	3.0611
C14	1.5482	2.1971	2.1771	2.1827	2.7893	3.7590	1.5499	2.1950	2.1857	2.1819	1.5497	2.1728	2.1700		1.0977
H15	2.1705	2.5197	3.0761	2.5137	2.9103	3.9770	2.1692	2.5115	2.5133	3.0775	2.1592	2.5046	3.0611	1.0977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.314	C1	C14	C11	111.474
C1	C14	H15	109.047	H2	C1	H3	108.544
H2	C1	H4	108.646	H2	C1	C14	111.322
H3	C1	H4	108.557	H3	C1	C14	109.605
H4	C1	C14	110.105	S5	C11	H12	108.998
S5	C11	H13	109.888	S5	C11	C14	110.356
H6	S5	C11	96.451	C7	C14	C11	109.042
C7	C14	H15	108.822	H8	C7	H9	108.575
H8	C7	H10	108.722	H8	C7	C14	110.938
H9	C7	H10	108.467	H9	C7	C14	110.214
H10	C7	C14	109.867	C11	C14	H15	108.076
H12	C11	H13	109.233	H12	C11	C14	109.302
H13	C11	C14	109.046

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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