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	hartrees
Energy at 0K	-38.607282
Energy at 298.15K	-38.617786
Nuclear repulsion energy	104.870185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3035	68.99
2	A	3161	3027	55.42
3	A	3155	3021	76.07
4	A	3152	3018	42.01
5	A	3147	3014	12.84
6	A	3091	2960	42.74
7	A	3083	2952	7.89
8	A	3057	2927	31.92
9	A	3054	2924	40.11
10	A	2506	2400	67.04
11	A	1512	1448	14.03
12	A	1509	1445	18.53
13	A	1499	1435	7.60
14	A	1495	1431	0.69
15	A	1476	1414	5.05
16	A	1430	1370	17.74
17	A	1416	1356	18.21
18	A	1376	1318	1.20
19	A	1356	1299	3.64
20	A	1288	1234	21.91
21	A	1238	1185	4.70
22	A	1211	1160	8.34
23	A	1160	1110	4.33
24	A	1089	1042	6.31
25	A	988	946	5.02
26	A	979	937	2.74
27	A	940	900	4.33
28	A	888	851	5.53
29	A	883	846	6.16
30	A	795	761	6.05
31	A	708	677	3.36
32	A	413	395	0.35
33	A	375	359	1.54
34	A	321	307	0.25
35	A	238	228	0.28
36	A	212	203	0.11
37	A	194	186	3.83
38	A	158	151	21.24
39	A	82	78	15.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	1.463	0.172
H2	0.082	2.036	-0.025
H3	1.186	1.481	1.260
H4	1.841	1.982	-0.322
S5	-1.941	0.067	-0.126
H6	-2.753	-0.916	0.424
C7	2.202	-0.769	-0.066
H8	2.151	-1.802	-0.448
H9	3.055	-0.268	-0.553
H10	2.414	-0.814	1.017
C11	-0.282	-0.746	0.339
H12	-0.313	-1.791	-0.002
H13	-0.176	-0.722	1.435
C14	0.887	0.006	-0.336
H15	0.703	0.020	-1.424

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1012	1.1040	1.1023	3.2713	4.4531	2.5454	3.5165	2.7815	2.8095	2.5608	3.5147	2.7857	1.5472	2.1718
H2	1.1012		1.7821	1.7841	2.8249	4.1175	3.5161	4.3804	3.7981	3.8265	2.8287	3.8474	3.1309	2.2055	2.5307
H3	1.1040	1.7821		1.7840	3.7012	4.6865	2.8024	3.8246	3.1369	2.6144	2.8217	3.8144	2.5959	2.1934	3.0935
H4	1.1023	1.7841	1.7840		4.2431	5.4824	2.7861	3.7985	2.5673	3.1524	3.5187	4.3562	3.8031	2.1934	2.5208
S5	3.2713	2.8249	3.7012	4.2431		1.3887	4.2270	4.5097	5.0251	4.5874	1.9047	2.4729	2.4850	2.8366	2.9450
H6	4.4531	4.1175	4.6865	5.4824	1.3887		4.9821	5.0594	5.9254	5.2021	2.4787	2.6270	2.7756	3.8318	4.0292
C7	2.5454	3.5161	2.8024	2.7861	4.2270	4.9821		1.1028	1.1019	1.1037	2.5173	2.7164	2.8125	1.5501	2.1716
H8	3.5165	4.3804	3.8246	3.7985	4.5097	5.0594	1.1028		1.7833	1.7859	2.7667	2.5044	3.1820	2.2088	2.5241
H9	2.7815	3.7981	3.1369	2.5673	5.0251	5.9254	1.1019	1.7833		1.7807	3.4870	3.7374	3.8202	2.1956	2.5250
H10	2.8095	3.8265	2.6144	3.1524	4.5874	5.2021	1.1037	1.7859	1.7807		2.7805	3.0709	2.6248	2.1981	3.0950
C11	2.5608	2.8287	2.8217	3.5187	1.9047	2.4787	2.5173	2.7667	3.4870	2.7805		1.1002	1.1012	1.5455	2.1597
H12	3.5147	3.8474	3.8144	4.3562	2.4729	2.6270	2.7164	2.5044	3.7374	3.0709	1.1002		1.7965	2.1872	2.5169
H13	2.7857	3.1309	2.5959	3.8031	2.4850	2.7756	2.8125	3.1820	3.8202	2.6248	1.1012	1.7965		2.1900	3.0814
C14	1.5472	2.2055	2.1934	2.1934	2.8366	3.8318	1.5501	2.2088	2.1956	2.1981	1.5455	2.1872	2.1900		1.1036
H15	2.1718	2.5307	3.0935	2.5208	2.9450	4.0292	2.1716	2.5241	2.5250	3.0950	2.1597	2.5169	3.0814	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.537	C1	C14	C11	111.791
C1	C14	H15	108.877	H2	C1	H3	107.826
H2	C1	H4	108.126	H2	C1	C14	111.662
H3	C1	H4	107.918	H3	C1	C14	110.536
H4	C1	C14	110.638	S5	C11	H12	107.733
S5	C11	H13	108.547	S5	C11	C14	110.165
H6	S5	C11	96.373	C7	C14	C11	108.822
C7	C14	H15	108.668	H8	C7	H9	107.971
H8	C7	H10	108.071	H8	C7	C14	111.627
H9	C7	H10	107.674	H9	C7	C14	110.635
H10	C7	C14	110.718	C11	C14	H15	108.065
H12	C11	H13	109.388	H12	C11	C14	110.388
H13	C11	C14	110.553

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

using model chemistry: B1B95/CEP-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
1	C	-0.470
2	H	0.177
3	H	0.128
4	H	0.149
5	S	0.002
6	H	0.037
7	C	-0.468
8	H	0.149
9	H	0.166
10	H	0.126
11	C	-0.588
12	H	0.196
13	H	0.182
14	C	0.058
15	H	0.156

	x	y	z	Total
	1.177	-1.452	0.754	2.015
CHELPG
AIM
ESP

	x	y	z
x	10.875	-0.319	0.127
y	-0.319	7.969	-0.578
z	0.127	-0.578	6.500

<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: B1B95/CEP-31G

States and conformations

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