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	hartrees
Energy at 0K	-554.728937
Energy at 298.15K	-554.739506
Nuclear repulsion energy	236.157599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3020	18.25
2	A	3065	3019	18.10
3	A	3051	3005	35.79
4	A	3048	3003	6.88
5	A	3042	2997	3.88
6	A	2975	2931	34.13
7	A	2968	2923	14.48
8	A	2966	2922	20.97
9	A	2955	2911	2.55
10	A	2638	2598	7.65
11	A	1440	1419	14.38
12	A	1436	1415	19.99
13	A	1424	1403	6.10
14	A	1414	1392	1.18
15	A	1404	1383	4.35
16	A	1356	1336	20.95
17	A	1342	1322	17.50
18	A	1317	1297	1.14
19	A	1300	1281	5.31
20	A	1218	1200	18.48
21	A	1192	1174	6.99
22	A	1168	1151	2.61
23	A	1129	1112	2.80
24	A	1049	1033	3.94
25	A	967	953	3.59
26	A	942	928	2.11
27	A	896	883	2.53
28	A	885	872	2.49
29	A	852	839	4.25
30	A	804	792	3.08
31	A	734	723	0.55
32	A	417	411	0.07
33	A	384	379	1.40
34	A	330	325	0.16
35	A	258	254	0.04
36	A	226	223	0.39
37	A	207	204	3.01
38	A	166	164	13.53
39	A	90	88	11.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.927	1.435	0.160
H2	-0.003	1.990	-0.057
H3	1.077	1.457	1.256
H4	1.766	1.980	-0.306
S5	-1.868	0.064	-0.107
H6	-2.675	-0.932	0.342
C7	2.159	-0.726	-0.044
H8	2.135	-1.767	-0.411
H9	3.016	-0.218	-0.519
H10	2.354	-0.755	1.045
C11	-0.289	-0.752	0.295
H12	-0.305	-1.789	-0.083
H13	-0.151	-0.782	1.393
C14	0.864	0.005	-0.332
H15	0.698	0.015	-1.429

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1041	1.1067	1.1034	3.1243	4.3134	2.4963	3.4700	2.7494	2.7597	2.5061	3.4600	2.7570	1.5141	2.1437
H2	1.1041		1.7817	1.7861	2.6810	3.9788	3.4713	4.3371	3.7685	3.7817	2.7790	3.7906	3.1320	2.1835	2.5046
H3	1.1067	1.7817		1.7853	3.5313	4.5407	2.7620	3.7810	3.1175	2.5631	2.7694	3.7738	2.5580	2.1630	3.0718
H4	1.1034	1.7861	1.7853		4.1126	5.3492	2.7470	3.7668	2.5378	3.1065	3.4709	4.3062	3.7673	2.1716	2.5030
S5	3.1243	2.6810	3.5313	4.1126		1.3577	4.1045	4.4127	4.9095	4.4519	1.8225	2.4241	2.4318	2.7420	2.8867
H6	4.3134	3.9788	4.5407	5.3492	1.3577		4.8537	4.9396	5.7995	5.0804	2.3930	2.5552	2.7380	3.7220	3.9247
C7	2.4963	3.4713	2.7620	2.7470	4.1045	4.8537		1.1041	1.1035	1.1063	2.4717	2.6843	2.7217	1.5148	2.1459
H8	3.4700	4.3371	3.7810	3.7668	4.4127	4.9396	1.1041		1.7853	1.7863	2.7213	2.4626	3.0745	2.1820	2.5060
H9	2.7494	3.7685	3.1175	2.5378	4.9095	5.7995	1.1035	1.7853		1.7811	3.4454	3.6998	3.7426	2.1715	2.5017
H10	2.7597	3.7817	2.5631	3.1065	4.4519	5.0804	1.1063	1.7863	1.7811		2.7468	3.0678	2.5293	2.1661	3.0751
C11	2.5061	2.7790	2.7694	3.4709	1.8225	2.3930	2.4717	2.7213	3.4454	2.7468		1.1038	1.1070	1.5152	2.1297
H12	3.4600	3.7906	3.7738	4.3062	2.4241	2.5552	2.6843	2.4626	3.6998	3.0678	1.1038		1.7934	2.1555	2.4640
H13	2.7570	3.1320	2.5580	3.7673	2.4318	2.7380	2.7217	3.0745	3.7426	2.5293	1.1070	1.7934		2.1512	3.0533
C14	1.5141	2.1835	2.1630	2.1716	2.7420	3.7220	1.5148	2.1820	2.1715	2.1661	1.5152	2.1555	2.1512		1.1097
H15	2.1437	2.5046	3.0718	2.5030	2.8867	3.9247	2.1459	2.5060	2.5017	3.0751	2.1297	2.4640	3.0533	1.1097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	111.005	C1	C14	C11	111.639
C1	C14	H15	108.593	H2	C1	H3	107.394
H2	C1	H4	108.016	H2	C1	C14	112.062
H3	C1	H4	107.766	H3	C1	C14	110.271
H4	C1	C14	111.153	S5	C11	H12	109.404
S5	C11	H13	109.803	S5	C11	C14	110.135
H6	S5	C11	96.515	C7	C14	C11	109.327
C7	C14	H15	108.720	H8	C7	H9	107.933
H8	C7	H10	107.823	H8	C7	C14	111.900
H9	C7	H10	107.416	H9	C7	C14	111.094
H10	C7	C14	110.498	C11	C14	H15	107.447
H12	C11	H13	108.432	H12	C11	C14	109.782
H13	C11	C14	109.260

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

using model chemistry: LSDA/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	-0.557
2	H	0.191
3	H	0.189
4	H	0.182
5	S	-0.055
6	H	0.092
7	C	-0.661
8	H	0.181
9	H	0.188
10	H	0.187
11	C	-0.587
12	H	0.213
13	H	0.219
14	C	0.020
15	H	0.196

	x	y	z	Total
	1.037	-1.250	0.505	1.701
CHELPG
AIM
ESP

	x	y	z
x	12.433	-0.045	0.033
y	-0.045	10.010	0.012
z	0.033	0.012	9.208

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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