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	hartrees
Energy at 0K	-554.901495
Energy at 298.15K	-554.912469
HF Energy	-554.901495
Nuclear repulsion energy	234.588104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2934	27.63
2	A	3232	2924	37.42
3	A	3217	2910	79.66
4	A	3210	2904	46.27
5	A	3203	2897	9.36
6	A	3192	2888	29.69
7	A	3155	2854	30.92
8	A	3150	2850	4.33
9	A	3148	2848	25.66
10	A	2853	2581	4.23
11	A	1627	1471	11.30
12	A	1621	1467	3.53
13	A	1616	1461	3.89
14	A	1606	1453	1.76
15	A	1600	1448	2.74
16	A	1548	1400	6.42
17	A	1530	1384	4.32
18	A	1497	1354	2.28
19	A	1481	1340	1.94
20	A	1397	1264	25.96
21	A	1343	1215	3.24
22	A	1289	1166	6.49
23	A	1232	1115	2.75
24	A	1174	1062	2.25
25	A	1045	945	0.45
26	A	1037	938	0.07
27	A	1006	910	1.08
28	A	977	884	2.75
29	A	945	855	1.04
30	A	852	770	3.57
31	A	772	699	2.70
32	A	455	412	0.12
33	A	419	379	1.22
34	A	361	326	0.16
35	A	268	243	0.09
36	A	236	213	0.36
37	A	221	200	1.56
38	A	176	159	12.00
39	A	82	75	8.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.039	1.447	0.164
H2	0.166	2.051	-0.049
H3	1.211	1.478	1.235
H4	1.889	1.911	-0.322
S5	-1.908	0.066	-0.131
H6	-2.712	-0.820	0.448
C7	2.146	-0.801	-0.068
H8	2.057	-1.811	-0.451
H9	2.995	-0.335	-0.552
H10	2.365	-0.865	0.994
C11	-0.316	-0.700	0.344
H12	-0.343	-1.735	0.035
H13	-0.218	-0.665	1.420
C14	0.870	0.006	-0.318
H15	0.690	0.023	-1.388

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0820	1.0856	1.0838	3.2679	4.3917	2.5162	3.4680	2.7412	2.7912	2.5451	3.4709	2.7607	1.5286	2.1352
H2	1.0820		1.7515	1.7500	2.8722	4.0951	3.4712	4.3181	3.7344	3.7971	2.8199	3.8202	3.1117	2.1793	2.4864
H3	1.0856	1.7515		1.7530	3.6864	4.6139	2.7859	3.7910	3.1083	2.6220	2.8051	3.7645	2.5826	2.1663	3.0449
H4	1.0838	1.7500	1.7530		4.2261	5.4055	2.7358	3.7277	2.5137	3.1084	3.4819	4.2894	3.7571	2.1603	2.4779
S5	3.2679	2.8722	3.6864	4.2261		1.3288	4.1459	4.3983	4.9378	4.5156	1.8294	2.3918	2.4080	2.7856	2.8867
H6	4.3917	4.0951	4.6139	5.4055	1.3288		4.8848	4.9528	5.8143	5.1062	2.4010	2.5729	2.6812	3.7552	3.9565
C7	2.5162	3.4712	2.7859	2.7358	4.1459	4.8848		1.0839	1.0837	1.0855	2.4979	2.6597	2.7964	1.5295	2.1312
H8	3.4680	4.3181	3.7910	3.7277	4.3983	4.9528	1.0839		1.7521	1.7545	2.7380	2.4495	3.1608	2.1737	2.4713
H9	2.7412	3.7344	3.1083	2.5137	4.9378	5.8143	1.0837	1.7521		1.7517	3.4498	3.6670	3.7851	2.1646	2.4781
H10	2.7912	3.7971	2.6220	3.1084	4.5156	5.1062	1.0855	1.7545	1.7517		2.7636	3.0009	2.6256	2.1703	3.0442
C11	2.5451	2.8199	2.8051	3.4819	1.8294	2.4010	2.4979	2.7380	3.4498	2.7636		1.0799	1.0817	1.5309	2.1295
H12	3.4709	3.8202	3.7645	4.2894	2.3918	2.5729	2.6597	2.4495	3.6670	3.0009	1.0799		1.7540	2.1508	2.4864
H13	2.7607	3.1117	2.5826	3.7571	2.4080	2.6812	2.7964	3.1608	3.7851	2.6256	1.0817	1.7540		2.1579	3.0312
C14	1.5286	2.1793	2.1663	2.1603	2.7856	3.7552	1.5295	2.1737	2.1646	2.1703	1.5309	2.1508	2.1579		1.0861
H15	2.1352	2.4864	3.0449	2.4779	2.8867	3.9565	2.1312	2.4713	2.4781	3.0442	2.1295	2.4864	3.0312	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.734	C1	C14	C11	112.580
C1	C14	H15	108.310	H2	C1	H3	107.806
H2	C1	H4	107.810	H2	C1	C14	112.053
H3	C1	H4	107.819	H3	C1	C14	110.780
H4	C1	C14	110.413	S5	C11	H12	107.800
S5	C11	H13	108.895	S5	C11	C14	111.681
H6	S5	C11	97.712	C7	C14	C11	109.414
C7	C14	H15	107.935	H8	C7	H9	107.863
H8	C7	H10	107.941	H8	C7	C14	111.419
H9	C7	H10	107.713	H9	C7	C14	110.702
H10	C7	C14	111.050	C11	C14	H15	107.708
H12	C11	H13	108.470	H12	C11	C14	109.723
H13	C11	C14	110.186

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.719
2	H	0.485
3	H	0.410
4	H	0.368
5	S	-0.528
6	H	0.038
7	C	-1.634
8	H	0.351
9	H	0.409
10	H	0.452
11	C	-0.508
12	H	0.455
13	H	0.390
14	C	0.641
15	H	0.388

	x	y	z	Total
	1.187	-1.095	0.629	1.733
CHELPG
AIM
ESP

	x	y	z
x	12.067	-0.181	0.072
y	-0.181	9.795	-0.024
z	0.072	-0.024	8.944

<r²>	202.123
(<r²>)^1/2	14.217

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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