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	hartrees
Energy at 0K	-556.559116
Energy at 298.15K	-556.569586
HF Energy	-556.559116
Nuclear repulsion energy	232.691754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3020	32.33
2	A	3062	3010	44.74
3	A	3061	3009	55.68
4	A	3054	3002	23.23
5	A	3050	2997	10.94
6	A	2999	2947	40.72
7	A	2983	2931	32.33
8	A	2976	2925	35.75
9	A	2975	2924	5.26
10	A	2644	2599	18.15
11	A	1487	1461	15.01
12	A	1482	1457	4.90
13	A	1472	1447	3.94
14	A	1465	1439	0.55
15	A	1453	1428	3.78
16	A	1399	1374	8.34
17	A	1378	1354	6.22
18	A	1344	1321	3.09
19	A	1330	1308	2.38
20	A	1261	1239	31.47
21	A	1217	1196	4.49
22	A	1170	1150	5.02
23	A	1121	1101	3.50
24	A	1068	1050	3.47
25	A	956	940	1.23
26	A	950	934	0.54
27	A	920	905	1.60
28	A	886	870	2.03
29	A	864	849	2.44
30	A	776	763	3.69
31	A	704	692	2.71
32	A	421	414	0.11
33	A	389	382	1.50
34	A	333	328	0.23
35	A	245	241	0.16
36	A	216	212	0.25
37	A	202	198	1.82
38	A	140	137	8.80
39	A	67	66	13.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.008	1.458	0.165
H2	0.109	2.047	-0.057
H3	1.164	1.483	1.255
H4	1.865	1.954	-0.310
S5	-1.919	0.067	-0.123
H6	-2.705	-0.886	0.424
C7	2.176	-0.780	-0.059
H8	2.110	-1.809	-0.438
H9	3.032	-0.293	-0.546
H10	2.387	-0.827	1.020
C11	-0.303	-0.729	0.326
H12	-0.327	-1.772	-0.017
H13	-0.190	-0.721	1.419
C14	0.879	0.007	-0.327
H15	0.704	0.021	-1.416

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0975	1.1007	1.0988	3.2533	4.3984	2.5343	3.5008	2.7700	2.8027	2.5551	3.4995	2.7847	1.5378	2.1581
H2	1.0975		1.7755	1.7771	2.8354	4.0932	3.5021	4.3617	3.7769	3.8227	2.8330	3.8441	3.1514	2.1978	2.5113
H3	1.1007	1.7755		1.7786	3.6612	4.6118	2.8050	3.8208	3.1446	2.6241	2.8120	3.7986	2.5913	2.1819	3.0788
H4	1.0988	1.7771	1.7786		4.2327	5.4305	2.7623	3.7731	2.5428	3.1263	3.5078	4.3326	3.7907	2.1822	2.5110
S5	3.2533	2.8354	3.6612	4.2327		1.3505	4.1816	4.4551	4.9823	4.5437	1.8558	2.4337	2.4464	2.8063	2.9249
H6	4.3984	4.0932	4.6118	5.4305	1.3505		4.9058	4.9778	5.8489	5.1273	2.4088	2.5753	2.7097	3.7695	3.9787
C7	2.5343	3.5021	2.8050	2.7623	4.1816	4.9058		1.0993	1.0989	1.1007	2.5093	2.6928	2.7907	1.5400	2.1559
H8	3.5008	4.3617	3.8208	3.7731	4.4551	4.9778	1.0993		1.7780	1.7801	2.7520	2.4736	3.1507	2.1967	2.5065
H9	2.7700	3.7769	3.1446	2.5428	4.9823	5.8489	1.0989	1.7780		1.7760	3.4752	3.7085	3.7989	2.1848	2.5051
H10	2.8027	3.8227	2.6241	3.1263	4.5437	5.1273	1.1007	1.7801	1.7760		2.7803	3.0554	2.6104	2.1873	3.0799
C11	2.5551	2.8330	2.8120	3.5078	1.8558	2.4088	2.5093	2.7520	3.4752	2.7803		1.0975	1.0995	1.5385	2.1474
H12	3.4995	3.8441	3.7986	4.3326	2.4337	2.5753	2.6928	2.4736	3.7085	3.0554	1.0975		1.7848	2.1716	2.4972
H13	2.7847	3.1514	2.5913	3.7907	2.4464	2.7097	2.7907	3.1507	3.7989	2.6104	1.0995	1.7848		2.1736	3.0642
C14	1.5378	2.1978	2.1819	2.1822	2.8063	3.7695	1.5400	2.1967	2.1848	2.1873	1.5385	2.1716	2.1736		1.1027
H15	2.1581	2.5113	3.0788	2.5110	2.9249	3.9787	2.1559	2.5065	2.5051	3.0799	2.1474	2.4972	3.0642	1.1027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.815	C1	C14	C11	112.648
C1	C14	H15	108.386	H2	C1	H3	107.665
H2	C1	H4	107.867	H2	C1	C14	112.165
H3	C1	H4	107.819	H3	C1	C14	110.457
H4	C1	C14	110.704	S5	C11	H12	108.270
S5	C11	H13	109.313	S5	C11	C14	111.728
H6	S5	C11	96.786	C7	C14	C11	109.362
C7	C14	H15	107.969	H8	C7	H9	107.860
H8	C7	H10	107.945	H8	C7	C14	111.664
H9	C7	H10	107.621	H9	C7	C14	110.850
H10	C7	C14	110.743	C11	C14	H15	107.493
H12	C11	H13	108.284	H12	C11	C14	109.575
H13	C11	C14	109.598

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

using model chemistry: B97D3/6-31+G**

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	-0.553
2	H	0.164
3	H	0.150
4	H	0.149
5	S	-0.079
6	H	0.067
7	C	-0.620
8	H	0.149
9	H	0.156
10	H	0.152
11	C	-0.527
12	H	0.180
13	H	0.182
14	C	0.277
15	H	0.153

	x	y	z	Total
	1.125	-1.164	0.590	1.723
CHELPG
AIM
ESP

	x	y	z
x	12.380	-0.164	0.051
y	-0.164	9.881	0.033
z	0.051	0.033	9.023

<r²>	204.196
(<r²>)^1/2	14.290

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

using model chemistry: B97D3/6-31+G**

States and conformations

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