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	hartrees
Energy at 0K	-556.631088
Energy at 298.15K	-556.641602
HF Energy	-556.631088
Nuclear repulsion energy	233.754103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3010	32.87
2	A	3042	3003	40.58
3	A	3041	3001	47.64
4	A	3034	2994	22.39
5	A	3029	2990	9.75
6	A	2983	2944	36.89
7	A	2969	2931	24.35
8	A	2964	2925	28.32
9	A	2954	2916	4.08
10	A	2643	2608	4.73
11	A	1480	1461	11.79
12	A	1477	1458	5.62
13	A	1467	1448	3.60
14	A	1459	1440	0.47
15	A	1448	1429	3.19
16	A	1393	1375	6.24
17	A	1372	1354	5.19
18	A	1339	1321	2.84
19	A	1324	1307	0.67
20	A	1247	1231	21.98
21	A	1212	1197	3.50
22	A	1167	1152	5.26
23	A	1116	1102	3.01
24	A	1060	1047	2.81
25	A	953	941	1.16
26	A	948	936	0.35
27	A	917	905	1.42
28	A	883	872	1.34
29	A	859	848	1.89
30	A	773	763	2.86
31	A	707	698	2.52
32	A	418	413	0.11
33	A	386	381	1.02
34	A	332	327	0.13
35	A	243	240	0.14
36	A	215	212	0.09
37	A	200	198	1.36
38	A	152	150	8.19
39	A	80	79	7.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.998	1.453	0.164
H2	0.100	2.038	-0.059
H3	1.152	1.479	1.249
H4	1.851	1.950	-0.310
S5	-1.906	0.067	-0.120
H6	-2.698	-0.895	0.386
C7	2.168	-0.775	-0.058
H8	2.104	-1.802	-0.433
H9	3.021	-0.290	-0.545
H10	2.379	-0.820	1.017
C11	-0.305	-0.728	0.326
H12	-0.333	-1.766	-0.016
H13	-0.192	-0.720	1.415
C14	0.874	0.006	-0.327
H15	0.698	0.019	-1.412

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0939	1.0969	1.0949	3.2301	4.3847	2.5269	3.4897	2.7636	2.7935	2.5457	3.4881	2.7765	1.5333	2.1510
H2	1.0939		1.7692	1.7703	2.8133	4.0785	3.4913	4.3475	3.7670	3.8101	2.8218	3.8288	3.1415	2.1909	2.5024
H3	1.0969	1.7692		1.7721	3.6364	4.6057	2.7971	3.8084	3.1374	2.6162	2.8015	3.7868	2.5838	2.1754	3.0688
H4	1.0949	1.7703	1.7721		4.2066	5.4105	2.7554	3.7631	2.5391	3.1168	3.4961	4.3203	3.7795	2.1760	2.5039
S5	3.2301	2.8133	3.6364	4.2066		1.3449	4.1606	4.4349	4.9584	4.5210	1.8423	2.4172	2.4317	2.7883	2.9073
H6	4.3847	4.0785	4.6057	5.4105	1.3449		4.8882	4.9551	5.8262	5.1170	2.4002	2.5522	2.7148	3.7526	3.9501
C7	2.5269	3.4913	2.7971	2.7554	4.1606	4.8882		1.0953	1.0950	1.0968	2.5030	2.6908	2.7834	1.5351	2.1502
H8	3.4897	4.3475	3.8084	3.7631	4.4349	4.9551	1.0953		1.7718	1.7732	2.7442	2.4725	3.1400	2.1892	2.5002
H9	2.7636	3.7670	3.1374	2.5391	4.9584	5.8262	1.0950	1.7718		1.7697	3.4657	3.7024	3.7888	2.1785	2.4988
H10	2.7935	3.8101	2.6162	3.1168	4.5210	5.1170	1.0968	1.7732	1.7697		2.7728	3.0527	2.6040	2.1801	3.0704
C11	2.5457	2.8218	2.8015	3.4961	1.8423	2.4002	2.5030	2.7442	3.4657	2.7728		1.0932	1.0955	1.5342	2.1407
H12	3.4881	3.8288	3.7868	4.3203	2.4172	2.5522	2.6908	2.4725	3.7024	3.0527	1.0932		1.7783	2.1663	2.4895
H13	2.7765	3.1415	2.5838	3.7795	2.4317	2.7148	2.7834	3.1400	3.7888	2.6040	1.0955	1.7783		2.1681	3.0549
C14	1.5333	2.1909	2.1754	2.1760	2.7883	3.7526	1.5351	2.1892	2.1785	2.1801	1.5342	2.1663	2.1681		1.0990
H15	2.1510	2.5024	3.0688	2.5039	2.9073	3.9501	2.1502	2.5002	2.4988	3.0704	2.1407	2.4895	3.0549	1.0990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.838	C1	C14	C11	112.451
C1	C14	H15	108.395	H2	C1	H3	107.678
H2	C1	H4	107.898	H2	C1	C14	112.081
H3	C1	H4	107.845	H3	C1	C14	110.455
H4	C1	C14	110.724	S5	C11	H12	108.121
S5	C11	H13	109.164	S5	C11	C14	111.401
H6	S5	C11	96.907	C7	C14	C11	109.370
C7	C14	H15	108.090	H8	C7	H9	107.902
H8	C7	H10	107.936	H8	C7	C14	111.621
H9	C7	H10	107.649	H9	C7	C14	110.864
H10	C7	C14	110.713	C11	C14	H15	107.545
H12	C11	H13	108.456	H12	C11	C14	109.816
H13	C11	C14	109.818

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

using model chemistry: B97D3/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.384
2	H	0.135
3	H	0.126
4	H	0.118
5	S	-0.406
6	H	0.146
7	C	-0.380
8	H	0.119
9	H	0.121
10	H	0.133
11	C	-0.222
12	H	0.133
13	H	0.152
14	C	0.097
15	H	0.112

	x	y	z	Total
	1.158	-1.007	0.472	1.606
CHELPG
AIM
ESP

	x	y	z
x	13.281	-0.178	0.053
y	-0.178	10.646	0.022
z	0.053	0.022	9.626

<r²>	202.401
(<r²>)^1/2	14.227

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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