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	hartrees
Energy at 0K	-554.704426
Energy at 298.15K	-554.715389
Nuclear repulsion energy	232.223125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	2992	21.48
2	A	3279	2961	29.94
3	A	3261	2944	79.83
4	A	3254	2938	50.14
5	A	3248	2933	20.44
6	A	3247	2931	8.40
7	A	3194	2883	9.64
8	A	3187	2878	27.02
9	A	3181	2872	31.20
10	A	2685	2425	53.54
11	A	1667	1505	17.28
12	A	1661	1500	4.29
13	A	1653	1493	5.36
14	A	1648	1488	0.78
15	A	1636	1477	6.14
16	A	1589	1435	10.87
17	A	1570	1418	9.04
18	A	1520	1373	2.79
19	A	1503	1357	3.86
20	A	1429	1290	41.16
21	A	1372	1239	2.96
22	A	1318	1190	9.18
23	A	1253	1131	5.16
24	A	1201	1084	2.57
25	A	1065	962	0.81
26	A	1056	954	0.29
27	A	1037	937	3.67
28	A	967	873	1.97
29	A	954	862	6.18
30	A	843	761	7.47
31	A	744	671	8.85
32	A	466	421	0.33
33	A	428	387	2.08
34	A	361	326	0.76
35	A	267	241	0.24
36	A	237	214	0.41
37	A	221	200	3.01
38	A	155	140	19.41
39	A	82	74	19.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.039	1.453	0.168
H2	0.155	2.043	-0.035
H3	1.221	1.478	1.238
H4	1.880	1.930	-0.323
S5	-1.942	0.064	-0.134
H6	-2.759	-0.839	0.459
C7	2.175	-0.791	-0.074
H8	2.096	-1.802	-0.457
H9	3.018	-0.315	-0.563
H10	2.398	-0.849	0.987
C11	-0.285	-0.716	0.352
H12	-0.320	-1.749	0.043
H13	-0.198	-0.668	1.428
C14	0.885	0.007	-0.321
H15	0.697	0.023	-1.391

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0822	1.0859	1.0843	3.3026	4.4452	2.5262	3.4786	2.7523	2.7954	2.5474	3.4804	2.7599	1.5338	2.1425
H2	1.0822		1.7535	1.7518	2.8854	4.1283	3.4804	4.3279	3.7464	3.7998	2.8206	3.8228	3.1013	2.1819	2.4927
H3	1.0859	1.7535		1.7542	3.7262	4.6702	2.7894	3.7948	3.1133	2.6200	2.8044	3.7705	2.5799	2.1700	3.0502
H4	1.0843	1.7518	1.7542		4.2572	5.4584	2.7485	3.7413	2.5292	3.1163	3.4848	4.3023	3.7599	2.1652	2.4850
S5	3.3026	2.8854	3.7262	4.2572		1.3542	4.2058	4.4603	4.9931	4.5746	1.8952	2.4398	2.4533	2.8343	2.9241
H6	4.4452	4.1283	4.6702	5.4584	1.3542		4.9628	5.0330	5.8895	5.1835	2.4790	2.6362	2.7433	3.8213	4.0137
C7	2.5262	3.4804	2.7894	2.7485	4.2058	4.9628		1.0845	1.0842	1.0857	2.4980	2.6752	2.8112	1.5369	2.1405
H8	3.4786	4.3279	3.7948	3.7413	4.4603	5.0330	1.0845		1.7529	1.7565	2.7391	2.4671	3.1779	2.1812	2.4820
H9	2.7523	3.7464	3.1133	2.5292	4.9931	5.8895	1.0842	1.7529		1.7531	3.4506	3.6826	3.7988	2.1703	2.4867
H10	2.7954	3.7998	2.6200	3.1163	4.5746	5.1835	1.0857	1.7565	1.7531		2.7601	3.0144	2.6391	2.1756	3.0510
C11	2.5474	2.8206	2.8044	3.4848	1.8952	2.4790	2.4980	2.7391	3.4506	2.7601		1.0793	1.0802	1.5315	2.1332
H12	3.4804	3.8228	3.7705	4.3023	2.4398	2.6362	2.6752	2.4671	3.6826	3.0144	1.0793		1.7611	2.1607	2.4963
H13	2.7599	3.1013	2.5799	3.7599	2.4533	2.7433	2.8112	3.1779	3.7988	2.6391	1.0802	1.7611		2.1656	3.0376
C14	1.5338	2.1819	2.1700	2.1652	2.8343	3.8213	1.5369	2.1812	2.1703	2.1756	1.5315	2.1607	2.1656		1.0862
H15	2.1425	2.4927	3.0502	2.4850	2.9241	4.0137	2.1405	2.4820	2.4867	3.0510	2.1332	2.4963	3.0376	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.707	C1	C14	C11	112.407
C1	C14	H15	108.513	H2	C1	H3	107.955
H2	C1	H4	107.910	H2	C1	C14	111.876
H3	C1	H4	107.863	H3	C1	C14	110.692
H4	C1	C14	110.401	S5	C11	H12	107.007
S5	C11	H13	107.927	S5	C11	C14	111.164
H6	S5	C11	98.065	C7	C14	C11	108.996
C7	C14	H15	108.146	H8	C7	H9	107.849
H8	C7	H10	108.070	H8	C7	C14	111.451
H9	C7	H10	107.789	H9	C7	C14	110.604
H10	C7	C14	110.935	C11	C14	H15	107.945
H12	C11	H13	109.273	H12	C11	C14	110.508
H13	C11	C14	110.842

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

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.442	-0.180
2	H	0.182	0.056
3	H	0.148	0.024
4	H	0.154	0.028
5	S	0.026	-0.464
6	H	0.037	0.238
7	C	-0.438	-0.366
8	H	0.154	0.068
9	H	0.162	0.086
10	H	0.151	0.072
11	C	-0.522	-0.092
12	H	0.196	0.071
13	H	0.193	0.074
14	C	-0.183	0.435
15	H	0.182	-0.050

	x	y	z	Total
	1.374	-1.474	0.882	2.200
CHELPG	1.292	-1.502	0.886	2.170
AIM
ESP

	x	y	z
x	10.598	-0.070	-0.013
y	-0.070	7.819	-0.375
z	-0.013	-0.375	6.942

<r²>	206.276
(<r²>)^1/2	14.362

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

using model chemistry: HF/6-31G

States and conformations

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