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	hartrees
Energy at 0K	-556.652760
Energy at 298.15K	-556.663376
HF Energy	-556.652760
Nuclear repulsion energy	233.353280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3000	35.36
2	A	3119	2993	50.19
3	A	3118	2991	49.37
4	A	3111	2985	26.22
5	A	3107	2981	11.21
6	A	3062	2937	36.47
7	A	3045	2921	25.46
8	A	3040	2916	28.71
9	A	3036	2913	5.25
10	A	2707	2597	28.51
11	A	1549	1486	9.66
12	A	1545	1483	4.28
13	A	1536	1473	2.57
14	A	1528	1466	0.42
15	A	1515	1453	4.46
16	A	1454	1395	5.02
17	A	1434	1376	3.35
18	A	1389	1333	3.54
19	A	1374	1318	2.37
20	A	1298	1245	34.48
21	A	1254	1203	4.38
22	A	1206	1157	5.31
23	A	1154	1107	3.44
24	A	1096	1052	3.04
25	A	980	940	1.42
26	A	975	935	0.60
27	A	939	901	1.60
28	A	906	869	2.26
29	A	882	846	2.31
30	A	797	764	3.33
31	A	723	694	2.68
32	A	412	395	0.11
33	A	382	366	1.43
34	A	327	314	0.20
35	A	245	235	0.07
36	A	222	213	0.51
37	A	201	193	7.14
38	A	185	178	13.34
39	A	93	89	6.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.001	1.457	0.169
H2	0.099	2.040	-0.047
H3	1.166	1.481	1.253
H4	1.850	1.953	-0.314
S5	-1.907	0.063	-0.128
H6	-2.696	-0.844	0.479
C7	2.168	-0.778	-0.060
H8	2.105	-1.802	-0.447
H9	3.022	-0.287	-0.541
H10	2.378	-0.834	1.016
C11	-0.307	-0.728	0.328
H12	-0.324	-1.771	-0.008
H13	-0.195	-0.714	1.418
C14	0.873	0.008	-0.327
H15	0.698	0.025	-1.412

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0953	1.0976	1.0963	3.2383	4.3654	2.5314	3.4949	2.7621	2.8042	2.5511	3.4926	2.7748	1.5362	2.1536
H2	1.0953		1.7724	1.7734	2.8187	4.0514	3.4962	4.3525	3.7687	3.8192	2.8235	3.8346	3.1333	2.1929	2.5068
H3	1.0976	1.7724		1.7739	3.6561	4.5745	2.7987	3.8146	3.1289	2.6243	2.8123	3.7927	2.5879	2.1803	3.0728
H4	1.0963	1.7734	1.7739		4.2107	5.3970	2.7614	3.7662	2.5384	3.1335	3.5009	4.3230	3.7808	2.1771	2.5006
S5	3.2383	2.8187	3.6561	4.2107		1.3467	4.1619	4.4355	4.9589	4.5250	1.8428	2.4255	2.4343	2.7883	2.9046
H6	4.3654	4.0514	4.5745	5.3970	1.3467		4.8948	4.9824	5.8352	5.1025	2.3974	2.5932	2.6752	3.7575	3.9814
C7	2.5314	3.4962	2.7987	2.7614	4.1619	4.8948		1.0966	1.0960	1.0976	2.5054	2.6828	2.7877	1.5380	2.1522
H8	3.4949	4.3525	3.8146	3.7662	4.4355	4.9824	1.0966		1.7733	1.7753	2.7507	2.4680	3.1543	2.1922	2.4987
H9	2.7621	3.7687	3.1289	2.5384	4.9589	5.8352	1.0960	1.7733		1.7717	3.4682	3.6984	3.7903	2.1793	2.5010
H10	2.8042	3.8192	2.6243	3.1335	4.5250	5.1025	1.0976	1.7753	1.7717		2.7732	3.0368	2.6065	2.1855	3.0744
C11	2.5511	2.8235	2.8123	3.5009	1.8428	2.3974	2.5054	2.7507	3.4682	2.7732		1.0948	1.0961	1.5372	2.1450
H12	3.4926	3.8346	3.7927	4.3230	2.4255	2.5932	2.6828	2.4680	3.6984	3.0368	1.0948		1.7792	2.1675	2.4975
H13	2.7748	3.1333	2.5879	3.7808	2.4343	2.6752	2.7877	3.1543	3.7903	2.6065	1.0961	1.7792		2.1694	3.0574
C14	1.5362	2.1929	2.1803	2.1771	2.7883	3.7575	1.5380	2.1922	2.1793	2.1855	1.5372	2.1675	2.1694		1.0987
H15	2.1536	2.5068	3.0728	2.5006	2.9046	3.9814	2.1522	2.4987	2.5010	3.0744	2.1450	2.4975	3.0574	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.859	C1	C14	C11	112.205
C1	C14	H15	108.500	H2	C1	H3	107.849
H2	C1	H4	108.037	H2	C1	C14	111.787
H3	C1	H4	107.912	H3	C1	C14	110.648
H4	C1	C14	110.469	S5	C11	H12	108.619
S5	C11	H13	109.198	S5	C11	C14	110.841
H6	S5	C11	96.220	C7	C14	C11	109.115
C7	C14	H15	108.267	H8	C7	H9	107.957
H8	C7	H10	108.016	H8	C7	C14	111.526
H9	C7	H10	107.734	H9	C7	C14	110.530
H10	C7	C14	110.934	C11	C14	H15	107.769
H12	C11	H13	108.606	H12	C11	C14	109.730
H13	C11	C14	109.804

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.480
2	H	0.183
3	H	0.155
4	H	0.158
5	S	-0.100
6	H	0.097
7	C	-0.479
8	H	0.158
9	H	0.164
10	H	0.156
11	C	-0.434
12	H	0.188
13	H	0.185
14	C	-0.121
15	H	0.169

	x	y	z	Total
	1.143	-1.204	0.652	1.783
CHELPG
AIM
ESP

	x	y	z
x	10.733	-0.042	-0.032
y	-0.042	8.331	-0.238
z	-0.032	-0.238	7.335

<r²>	202.507
(<r²>)^1/2	14.230

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

using model chemistry: TPSSh/6-31G*

States and conformations

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