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	hartrees
Energy at 0K	-554.728350
Energy at 298.15K	-554.738906
Nuclear repulsion energy	236.899921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3017	20.19
2	A	3065	3016	10.19
3	A	3051	3002	28.23
4	A	3049	3000	5.13
5	A	3039	2991	4.61
6	A	2974	2926	30.33
7	A	2968	2920	6.32
8	A	2967	2920	14.02
9	A	2953	2906	2.10
10	A	2644	2602	2.64
11	A	1433	1410	5.33
12	A	1427	1404	17.46
13	A	1416	1393	3.49
14	A	1403	1380	0.97
15	A	1393	1371	3.75
16	A	1345	1324	14.65
17	A	1331	1310	13.61
18	A	1311	1290	1.01
19	A	1294	1273	1.91
20	A	1201	1182	13.12
21	A	1188	1169	7.98
22	A	1169	1150	2.42
23	A	1129	1111	3.16
24	A	1037	1021	2.88
25	A	966	951	3.26
26	A	943	928	2.00
27	A	891	877	2.27
28	A	883	868	1.80
29	A	845	832	3.81
30	A	806	793	2.19
31	A	738	727	0.56
32	A	410	404	0.08
33	A	378	372	0.93
34	A	325	320	0.11
35	A	256	252	0.03
36	A	228	224	0.42
37	A	206	203	3.71
38	A	175	172	10.98
39	A	87	86	9.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.920	1.432	0.162
H2	-0.011	1.983	-0.051
H3	1.073	1.451	1.257
H4	1.756	1.980	-0.304
S5	-1.857	0.063	-0.109
H6	-2.668	-0.917	0.357
C7	2.153	-0.723	-0.046
H8	2.129	-1.764	-0.411
H9	3.009	-0.215	-0.518
H10	2.345	-0.753	1.042
C11	-0.290	-0.751	0.298
H12	-0.311	-1.788	-0.076
H13	-0.155	-0.778	1.395
C14	0.859	0.005	-0.333
H15	0.688	0.016	-1.429

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1033	1.1057	1.1024	3.1079	4.2931	2.4912	3.4642	2.7456	2.7530	2.4996	3.4553	2.7495	1.5117	2.1417
H2	1.1033		1.7799	1.7855	2.6637	3.9540	3.4653	4.3302	3.7650	3.7729	2.7703	3.7830	3.1199	2.1798	2.5012
H3	1.1057	1.7799		1.7835	3.5175	4.5177	2.7549	3.7725	3.1107	2.5538	2.7613	3.7659	2.5484	2.1600	3.0687
H4	1.1024	1.7855	1.7835		4.0945	5.3291	2.7440	3.7634	2.5363	3.1024	3.4647	4.3033	3.7605	2.1693	2.5023
S5	3.1079	2.6637	3.5175	4.0945		1.3548	4.0866	4.3952	4.8914	4.4328	1.8119	2.4120	2.4216	2.7259	2.8672
H6	4.2931	3.9540	4.5177	5.3291	1.3548		4.8415	4.9315	5.7872	5.0626	2.3845	2.5499	2.7224	3.7104	3.9143
C7	2.4912	3.4653	2.7549	2.7440	4.0866	4.8415		1.1031	1.1025	1.1053	2.4670	2.6841	2.7213	1.5121	2.1458
H8	3.4642	4.3302	3.7725	3.7634	4.3952	4.9315	1.1031		1.7847	1.7837	2.7168	2.4631	3.0745	2.1786	2.5059
H9	2.7456	3.7650	3.1107	2.5363	4.8914	5.7872	1.1025	1.7847		1.7794	3.4408	3.7005	3.7406	2.1693	2.5040
H10	2.7530	3.7729	2.5538	3.1024	4.4328	5.0626	1.1053	1.7837	1.7794		2.7385	3.0625	2.5254	2.1623	3.0730
C11	2.4996	2.7703	2.7613	3.4647	1.8119	2.3845	2.4670	2.7168	3.4408	2.7385		1.1026	1.1059	1.5133	2.1272
H12	3.4553	3.7830	3.7659	4.3033	2.4120	2.5499	2.6841	2.4631	3.7005	3.0625	1.1026		1.7916	2.1561	2.4659
H13	2.7495	3.1199	2.5484	3.7605	2.4216	2.7224	2.7213	3.0745	3.7406	2.5254	1.1059	1.7916		2.1514	3.0518
C14	1.5117	2.1798	2.1600	2.1693	2.7259	3.7104	1.5121	2.1786	2.1693	2.1623	1.5133	2.1561	2.1514		1.1084
H15	2.1417	2.5012	3.0687	2.5023	2.8672	3.9143	2.1458	2.5059	2.5040	3.0730	2.1272	2.4659	3.0518	1.1084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.948	C1	C14	C11	111.441
C1	C14	H15	108.669	H2	C1	H3	107.370
H2	C1	H4	108.098	H2	C1	C14	111.990
H3	C1	H4	107.747	H3	C1	C14	110.261
H4	C1	C14	111.197	S5	C11	H12	109.271
S5	C11	H13	109.812	S5	C11	C14	109.800
H6	S5	C11	96.636	C7	C14	C11	109.263
C7	C14	H15	108.968	H8	C7	H9	108.026
H8	C7	H10	107.741	H8	C7	C14	111.881
H9	C7	H10	107.405	H9	C7	C14	111.168
H10	C7	C14	110.440	C11	C14	H15	107.457
H12	C11	H13	108.435	H12	C11	C14	110.029
H13	C11	C14	109.473

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.482
2	H	0.174
3	H	0.144
4	H	0.145
5	S	-0.326
6	H	0.183
7	C	-0.493
8	H	0.145
9	H	0.150
10	H	0.145
11	C	-0.234
12	H	0.155
13	H	0.151
14	C	0.020
15	H	0.125

	x	y	z	Total
	1.089	-1.151	0.514	1.666
CHELPG
AIM
ESP

	x	y	z
x	11.428	0.023	-0.010
y	0.023	9.023	-0.124
z	-0.010	-0.124	7.956

<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/6-31G(2df,p)

States and conformations

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