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	hartrees
Energy at 0K	-551.987474
Energy at 298.15K	-551.998466
Nuclear repulsion energy	232.258839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	3007	14.98
2	A	3276	2967	22.83
3	A	3263	2955	66.86
4	A	3257	2949	21.38
5	A	3254	2947	25.10
6	A	3248	2941	4.36
7	A	3225	2920	0.94
8	A	3197	2895	20.30
9	A	3191	2889	22.49
10	A	2624	2376	36.56
11	A	1682	1523	18.15
12	A	1675	1517	4.74
13	A	1666	1509	5.55
14	A	1660	1504	0.15
15	A	1637	1482	7.45
16	A	1587	1437	11.63
17	A	1568	1420	10.67
18	A	1509	1367	1.55
19	A	1488	1348	3.20
20	A	1415	1281	37.15
21	A	1370	1241	3.54
22	A	1307	1184	9.78
23	A	1239	1122	6.33
24	A	1189	1077	2.60
25	A	1057	957	1.75
26	A	1049	950	0.13
27	A	1021	925	3.48
28	A	951	861	0.26
29	A	947	857	8.89
30	A	825	748	6.69
31	A	735	666	9.32
32	A	457	414	0.33
33	A	427	387	1.83
34	A	357	323	0.85
35	A	279	253	0.17
36	A	252	228	0.18
37	A	224	203	3.21
38	A	158	143	17.35
39	A	85	77	20.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	1.452	0.172
H2	0.116	2.022	-0.012
H3	1.212	1.454	1.240
H4	1.843	1.949	-0.325
S5	-1.938	0.062	-0.133
H6	-2.750	-0.838	0.469
C7	2.186	-0.775	-0.070
H8	2.120	-1.789	-0.447
H9	3.024	-0.286	-0.556
H10	2.389	-0.816	0.995
C11	-0.276	-0.728	0.351
H12	-0.314	-1.760	0.038
H13	-0.180	-0.671	1.425
C14	0.882	0.006	-0.337
H15	0.694	0.019	-1.404

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0824	1.0855	1.0844	3.2804	4.4186	2.5263	3.4792	2.7528	2.7754	2.5409	3.4791	2.7404	1.5392	2.1548
H2	1.0824		1.7578	1.7569	2.8423	4.0774	3.4802	4.3282	3.7527	3.7731	2.8015	3.8066	3.0667	2.1818	2.5075
H3	1.0855	1.7578		1.7585	3.7076	4.6416	2.7630	3.7673	3.0885	2.5692	2.7865	3.7552	2.5470	2.1664	3.0529
H4	1.0844	1.7569	1.7585		4.2305	5.4307	2.7569	3.7505	2.5387	3.1123	3.4804	4.3056	3.7441	2.1679	2.4922
S5	3.2804	2.8423	3.7076	4.2305		1.3527	4.2087	4.4712	4.9922	4.5570	1.9026	2.4462	2.4607	2.8285	2.9234
H6	4.4186	4.0774	4.6416	5.4307	1.3527		4.9657	5.0455	5.8898	5.1657	2.4790	2.6397	2.7473	3.8149	4.0126
C7	2.5263	3.4802	2.7630	2.7569	4.2087	4.9657		1.0846	1.0844	1.0852	2.4985	2.6893	2.8008	1.5425	2.1530
H8	3.4792	4.3282	3.7673	3.7505	4.4712	5.0455	1.0846		1.7572	1.7608	2.7395	2.4819	3.1694	2.1828	2.4934
H9	2.7528	3.7527	3.0885	2.5387	4.9922	5.8898	1.0844	1.7572		1.7575	3.4507	3.6965	3.7862	2.1724	2.4983
H10	2.7754	3.7731	2.5692	3.1123	4.5570	5.1657	1.0852	1.7608	1.7575		2.7430	3.0185	2.6085	2.1722	3.0539
C11	2.5409	2.8015	2.7865	3.4804	1.9026	2.4790	2.4985	2.7395	3.4507	2.7430		1.0790	1.0794	1.5341	2.1402
H12	3.4791	3.8066	3.7552	4.3056	2.4462	2.6397	2.6893	2.4819	3.6965	3.0185	1.0790		1.7682	2.1651	2.5018
H13	2.7404	3.0667	2.5470	3.7441	2.4607	2.7473	2.8008	3.1694	3.7862	2.6085	1.0794	1.7682		2.1655	3.0403
C14	1.5392	2.1818	2.1664	2.1679	2.8285	3.8149	1.5425	2.1828	2.1724	2.1722	1.5341	2.1651	2.1655		1.0841
H15	2.1548	2.5075	3.0529	2.4922	2.9234	4.0126	2.1530	2.4934	2.4983	3.0539	2.1402	2.5018	3.0403	1.0841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.128	C1	C14	C11	111.542
C1	C14	H15	109.227	H2	C1	H3	108.355
H2	C1	H4	108.353	H2	C1	C14	111.475
H3	C1	H4	108.274	H3	C1	C14	110.055
H4	C1	C14	110.242	S5	C11	H12	106.991
S5	C11	H13	108.006	S5	C11	C14	110.317
H6	S5	C11	97.768	C7	C14	C11	108.601
C7	C14	H15	108.854	H8	C7	H9	108.226
H8	C7	H10	108.487	H8	C7	C14	111.185
H9	C7	H10	108.203	H9	C7	C14	110.359
H10	C7	C14	110.294	C11	C14	H15	108.433
H12	C11	H13	110.014	H12	C11	C14	110.701
H13	C11	C14	110.707

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

using model chemistry: HF/3-21G

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	ESP
1	C	-0.559	-0.273	-0.491
2	H	0.232	0.082	0.155
3	H	0.196	0.043	0.130
4	H	0.203	0.043	0.118
5	S	0.009	-0.391	-0.417
6	H	0.065	0.223	0.242
7	C	-0.548	-0.418	-0.625
8	H	0.202	0.076	0.144
9	H	0.209	0.089	0.164
10	H	0.200	0.089	0.161
11	C	-0.612	-0.280	-0.427
12	H	0.248	0.107	0.186
13	H	0.245	0.109	0.193
14	C	-0.328	0.566	0.428
15	H	0.241	-0.065	0.039

	x	y	z	Total
	1.369	-1.427	0.879	2.164
CHELPG	1.069	-1.227	0.721	1.780
AIM
ESP	1.360	-1.461	0.898	2.188

	x	y	z
x	10.336	-0.050	-0.052
y	-0.050	7.469	-0.466
z	-0.052	-0.466	6.473

<r²>	205.748
(<r²>)^1/2	14.344

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

using model chemistry: HF/3-21G

States and conformations

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