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	hartrees
Energy at 0K	-554.717513
Energy at 298.15K	-554.728433
Nuclear repulsion energy	232.069010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3000	40.36
2	A	3295	2967	45.55
3	A	3279	2952	125.59
4	A	3272	2946	59.35
5	A	3265	2940	11.09
6	A	3261	2936	32.40
7	A	3219	2898	6.55
8	A	3194	2876	44.15
9	A	3186	2869	48.12
10	A	2669	2403	37.46
11	A	1658	1493	21.66
12	A	1652	1487	6.60
13	A	1644	1480	6.44
14	A	1640	1477	1.05
15	A	1629	1466	4.97
16	A	1577	1420	12.28
17	A	1559	1403	10.74
18	A	1517	1366	1.70
19	A	1499	1350	3.70
20	A	1430	1288	28.45
21	A	1367	1231	2.74
22	A	1315	1184	11.29
23	A	1254	1130	4.77
24	A	1200	1080	2.88
25	A	1063	957	0.48
26	A	1057	952	0.81
27	A	1034	931	2.47
28	A	968	872	1.30
29	A	961	865	6.66
30	A	842	758	6.57
31	A	740	666	8.16
32	A	460	414	0.30
33	A	422	380	1.72
34	A	357	321	0.71
35	A	262	236	0.32
36	A	230	207	0.86
37	A	220	198	2.17
38	A	160	144	21.41
39	A	81	73	16.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.041	1.456	0.170
H2	0.155	2.047	-0.025
H3	1.231	1.481	1.239
H4	1.878	1.933	-0.329
S5	-1.939	0.062	-0.140
H6	-2.766	-0.804	0.488
C7	2.177	-0.794	-0.078
H8	2.097	-1.805	-0.464
H9	3.018	-0.316	-0.569
H10	2.404	-0.856	0.983
C11	-0.293	-0.716	0.361
H12	-0.323	-1.752	0.061
H13	-0.206	-0.659	1.436
C14	0.882	0.006	-0.320
H15	0.691	0.022	-1.388

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0825	1.0864	1.0848	3.3043	4.4389	2.5334	3.4864	2.7556	2.8045	2.5564	3.4879	2.7632	1.5393	2.1468
H2	1.0825		1.7542	1.7531	2.8876	4.1141	3.4880	4.3365	3.7514	3.8081	2.8260	3.8303	3.0972	2.1869	2.4997
H3	1.0864	1.7542		1.7554	3.7368	4.6654	2.7940	3.8014	3.1126	2.6273	2.8146	3.7759	2.5860	2.1748	3.0538
H4	1.0848	1.7531	1.7554		4.2548	5.4522	2.7552	3.7471	2.5325	3.1267	3.4939	4.3099	3.7657	2.1695	2.4868
S5	3.3043	2.8876	3.7368	4.2548		1.3522	4.2046	4.4588	4.9892	4.5782	1.8881	2.4380	2.4507	2.8270	2.9115
H6	4.4389	4.1141	4.6654	5.4522	1.3522		4.9758	5.0560	5.8998	5.1939	2.4781	2.6559	2.7339	3.8233	4.0194
C7	2.5334	3.4880	2.7940	2.7552	4.2046	4.9758		1.0851	1.0846	1.0862	2.5101	2.6806	2.8268	1.5417	2.1430
H8	3.4864	4.3365	3.8014	3.7471	4.4588	5.0560	1.0851		1.7539	1.7574	2.7532	2.4766	3.1984	2.1857	2.4837
H9	2.7556	3.7514	3.1126	2.5325	4.9892	5.8998	1.0846	1.7539		1.7540	3.4619	3.6899	3.8119	2.1740	2.4896
H10	2.8045	3.8081	2.6273	3.1267	4.5782	5.1939	1.0862	1.7574	1.7540		2.7709	3.0142	2.6563	2.1808	3.0539
C11	2.5564	2.8260	2.8146	3.4939	1.8881	2.4781	2.5101	2.7532	3.4619	2.7709		1.0792	1.0801	1.5380	2.1386
H12	3.4879	3.8303	3.7759	4.3099	2.4380	2.6559	2.6806	2.4766	3.6899	3.0142	1.0792		1.7606	2.1647	2.5048
H13	2.7632	3.0972	2.5860	3.7657	2.4507	2.7339	2.8268	3.1984	3.8119	2.6563	1.0801	1.7606		2.1705	3.0410
C14	1.5393	2.1869	2.1748	2.1695	2.8270	3.8233	1.5417	2.1857	2.1740	2.1808	1.5380	2.1647	2.1705		1.0854
H15	2.1468	2.4997	3.0538	2.4868	2.9115	4.0194	2.1430	2.4837	2.4896	3.0539	2.1386	2.5048	3.0410	1.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.625	C1	C14	C11	112.350
C1	C14	H15	108.521	H2	C1	H3	107.961
H2	C1	H4	107.976	H2	C1	C14	111.870
H3	C1	H4	107.903	H3	C1	C14	110.661
H4	C1	C14	110.331	S5	C11	H12	107.337
S5	C11	H13	108.207	S5	C11	C14	110.790
H6	S5	C11	98.420	C7	C14	C11	109.186
C7	C14	H15	108.062	H8	C7	H9	107.871
H8	C7	H10	108.063	H8	C7	C14	111.440
H9	C7	H10	107.802	H9	C7	C14	110.537
H10	C7	C14	110.987	C11	C14	H15	107.968
H12	C11	H13	109.249	H12	C11	C14	110.380
H13	C11	C14	110.783

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

using model chemistry: HF/SDD

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	-0.562
2	H	0.204
3	H	0.163
4	H	0.176
5	S	-0.061
6	H	0.073
7	C	-0.574
8	H	0.179
9	H	0.185
10	H	0.167
11	C	-0.586
12	H	0.224
13	H	0.212
14	C	0.016
15	H	0.183

	x	y	z	Total
	1.291	-1.390	0.866	2.085
CHELPG
AIM
ESP

	x	y	z
x	10.470	-0.212	0.020
y	-0.212	7.676	-0.567
z	0.020	-0.567	6.631

<r²>	206.312
(<r²>)^1/2	14.364

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

using model chemistry: HF/SDD

States and conformations

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