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	hartrees
Energy at 0K	-556.723903
Energy at 298.15K	-556.734512
HF Energy	-556.723903
Nuclear repulsion energy	233.211784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2998	28.67
2	A	3104	2997	26.18
3	A	3094	2987	41.74
4	A	3088	2981	39.05
5	A	3082	2976	7.97
6	A	3050	2945	30.72
7	A	3028	2923	23.46
8	A	3022	2918	22.53
9	A	3015	2911	3.20
10	A	2666	2574	8.83
11	A	1512	1460	12.50
12	A	1508	1456	7.74
13	A	1500	1448	4.29
14	A	1492	1440	0.55
15	A	1483	1432	3.31
16	A	1429	1379	8.23
17	A	1409	1360	7.43
18	A	1379	1331	2.36
19	A	1363	1316	1.19
20	A	1287	1242	26.05
21	A	1242	1199	3.24
22	A	1195	1154	6.41
23	A	1143	1104	3.50
24	A	1085	1048	3.51
25	A	971	937	0.77
26	A	969	936	0.45
27	A	940	908	1.37
28	A	900	869	1.85
29	A	880	850	2.37
30	A	792	764	3.36
31	A	718	693	2.20
32	A	425	411	0.11
33	A	393	379	1.30
34	A	337	325	0.18
35	A	246	237	0.15
36	A	219	211	0.10
37	A	203	196	1.73
38	A	156	150	12.03
39	A	76	74	9.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.908	1.437	0.148
H2	0.014	1.999	-0.114
H3	1.021	1.429	1.235
H4	1.778	1.919	-0.296
S5	-1.709	0.042	-0.099
H6	-2.506	-0.534	0.391
C7	2.061	-0.775	0.009
H8	1.995	-1.797	-0.358
H9	2.934	-0.295	-0.436
H10	2.175	-0.790	1.092
C11	-0.430	-0.693	0.257
H12	-0.473	-1.719	-0.117
H13	-0.295	-0.712	1.345
C14	0.796	0.000	-0.366
H15	0.685	0.013	-1.450

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0882	1.0926	1.0897	2.9758	3.9497	2.4983	3.4496	2.7284	2.7300	2.5174	3.4556	2.7383	1.5302	2.1524
H2	1.0882		1.7776	1.7752	2.6079	3.6090	3.4500	4.2895	3.7272	3.7285	2.7534	3.7507	3.0945	2.1613	2.4862
H3	1.0926	1.7776		1.7774	3.3399	4.1238	2.7278	3.7273	3.0691	2.5044	2.7499	3.7376	2.5156	2.1573	3.0540
H4	1.0897	1.7752	1.7774		3.9651	4.9845	2.7261	3.7235	2.5016	3.0698	3.4646	4.2826	3.7306	2.1570	2.4821
S5	2.9758	2.6079	3.3399	3.9651		1.0987	3.8589	4.1434	4.6667	4.1459	1.5167	2.1514	2.1561	2.5190	2.7486
H6	3.9497	3.6090	4.1238	4.9845	1.0987		4.5896	4.7347	5.5073	4.7397	2.0863	2.4073	2.4140	3.4294	3.7241
C7	2.4983	3.4500	2.7278	2.7261	3.8589	4.5896		1.0883	1.0902	1.0891	2.5050	2.7076	2.7099	1.5305	2.1547
H8	3.4496	4.2895	3.7273	3.7235	4.1434	4.7347	1.0883		1.7731	1.7744	2.7350	2.4813	3.0535	2.1610	2.4873
H9	2.7284	3.7272	3.0691	2.5016	4.6667	5.5073	1.0902	1.7731		1.7759	3.4571	3.7063	3.7109	2.1592	2.4861
H10	2.7300	3.7285	2.5044	3.0698	4.1459	4.7397	1.0891	1.7744	1.7759		2.7370	3.0552	2.4843	2.1564	3.0535
C11	2.5174	2.7534	2.7499	3.4646	1.5167	2.0863	2.5050	2.7350	3.4571	2.7370		1.0936	1.0964	1.5396	2.1572
H12	3.4556	3.7507	3.7376	4.2826	2.1514	2.4073	2.7076	2.4813	3.7063	3.0552	1.0936		1.7837	2.1517	2.4738
H13	2.7383	3.0945	2.5156	3.7306	2.1561	2.4140	2.7099	3.0535	3.7109	2.4843	1.0964	1.7837		2.1505	3.0490
C14	1.5302	2.1613	2.1573	2.1570	2.5190	3.4294	1.5305	2.1610	2.1592	2.1564	1.5396	2.1517	2.1505		1.0897
H15	2.1524	2.4862	3.0540	2.4821	2.7486	3.7241	2.1547	2.4873	2.4861	3.0535	2.1572	2.4738	3.0490	1.0897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	109.425	C1	C14	C11	110.177
C1	C14	H15	109.329	H2	C1	H3	109.199
H2	C1	H4	109.192	H2	C1	C14	110.121
H3	C1	H4	109.067	H3	C1	C14	109.552
H4	C1	C14	109.690	S5	C11	H12	109.961
S5	C11	H13	110.165	S5	C11	C14	111.014
H6	S5	C11	104.690	C7	C14	C11	109.359
C7	C14	H15	109.485	H8	C7	H9	108.958
H8	C7	H10	109.164	H8	C7	C14	110.068
H9	C7	H10	109.155	H9	C7	C14	109.815
H10	C7	C14	109.659	C11	C14	H15	109.051
H12	C11	H13	109.076	H12	C11	C14	108.408
H13	C11	C14	108.162

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

using model chemistry: B3LYP/TZVP

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	-0.351
2	H	0.134
3	H	0.106
4	H	0.119
5	S	-0.114
6	H	0.076
7	C	-0.366
8	H	0.120
9	H	0.127
10	H	0.111
11	C	-0.280
12	H	0.147
13	H	0.139
14	C	-0.096
15	H	0.129

	x	y	z	Total
	1.037	-1.099	0.619	1.633
CHELPG
AIM
ESP

	x	y	z
x	12.092	-0.186	0.043
y	-0.186	9.464	-0.322
z	0.043	-0.322	8.292

<r²>	203.777
(<r²>)^1/2	14.275

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

using model chemistry: B3LYP/TZVP

States and conformations

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