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	hartrees
Energy at 0K	-553.682238
Energy at 298.15K	-553.692685
Nuclear repulsion energy	228.902097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3055	23.21
2	A	3046	3029	23.71
3	A	3036	3019	59.71
4	A	3031	3014	23.09
5	A	3026	3010	4.48
6	A	3010	2993	17.06
7	A	2978	2962	8.11
8	A	2972	2955	12.13
9	A	2967	2951	22.03
10	A	2371	2358	48.61
11	A	1539	1530	14.57
12	A	1536	1527	4.64
13	A	1525	1516	4.55
14	A	1519	1510	0.06
15	A	1490	1482	3.98
16	A	1432	1424	7.78
17	A	1415	1407	7.32
18	A	1364	1357	3.03
19	A	1340	1333	1.06
20	A	1257	1250	33.50
21	A	1234	1228	2.77
22	A	1179	1173	7.40
23	A	1114	1108	5.23
24	A	1063	1057	3.08
25	A	963	958	1.46
26	A	948	943	0.52
27	A	924	919	5.03
28	A	857	852	2.56
29	A	849	844	4.25
30	A	745	741	5.85
31	A	655	652	6.83
32	A	414	412	0.36
33	A	384	382	1.82
34	A	319	318	0.73
35	A	254	252	0.17
36	A	230	229	0.07
37	A	200	199	3.25
38	A	136	135	8.03
39	A	69	69	20.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.997	1.471	0.174
H2	0.060	2.018	-0.012
H3	1.196	1.480	1.260
H4	1.821	1.999	-0.336
S5	-1.966	0.067	-0.124
H6	-2.754	-0.950	0.398
C7	2.233	-0.759	-0.067
H8	2.181	-1.794	-0.444
H9	3.071	-0.247	-0.569
H10	2.443	-0.788	1.016
C11	-0.262	-0.761	0.343
H12	-0.306	-1.801	-0.009
H13	-0.165	-0.730	1.438
C14	0.898	0.005	-0.338
H15	0.711	0.015	-1.426

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1016	1.1041	1.1028	3.2927	4.4706	2.5603	3.5277	2.7929	2.8110	2.5684	3.5269	2.7915	1.5560	2.1823
H2	1.1016		1.7884	1.7905	2.8152	4.1109	3.5266	4.3845	3.8088	3.8226	2.8205	3.8371	3.1154	2.2055	2.5374
H3	1.1041	1.7884		1.7905	3.7292	4.7168	2.8012	3.8201	3.1370	2.5995	2.8259	3.8247	2.6007	2.1945	3.0978
H4	1.1028	1.7905	1.7905		4.2565	5.4923	2.8013	3.8120	2.5808	3.1594	3.5238	4.3672	3.8124	2.1973	2.5217
S5	3.2927	2.8152	3.7292	4.2565		1.3884	4.2792	4.5567	5.0660	4.6332	1.9508	2.5014	2.5135	2.8730	2.9772
H6	4.4706	4.1109	4.7168	5.4923	1.3884		5.0120	5.0772	5.9464	5.2361	2.4997	2.6235	2.7991	3.8464	4.0329
C7	2.5603	3.5266	2.8012	2.8013	4.2792	5.0120		1.1032	1.1030	1.1039	2.5283	2.7450	2.8311	1.5607	2.1819
H8	3.5277	4.3845	3.8201	3.8120	4.5567	5.0772	1.1032		1.7896	1.7925	2.7672	2.5250	3.1907	2.2120	2.5296
H9	2.7929	3.8088	3.1370	2.5808	5.0660	5.9464	1.1030	1.7896		1.7887	3.4937	3.7595	3.8382	2.1991	2.5245
H10	2.8110	3.8226	2.5995	3.1594	4.6332	5.2361	1.1039	1.7925	1.7887		2.7875	3.1036	2.6423	2.2014	3.0998
C11	2.5684	2.8205	2.8259	3.5238	1.9508	2.4997	2.5283	2.7672	3.4937	2.7875		1.0990	1.0997	1.5483	2.1633
H12	3.5269	3.8371	3.8247	4.3672	2.5014	2.6235	2.7450	2.5250	3.7595	3.1036	1.0990		1.8061	2.1956	2.5182
H13	2.7915	3.1154	2.6007	3.8124	2.5135	2.7991	2.8311	3.1907	3.8382	2.6423	1.0997	1.8061		2.1963	3.0864
C14	1.5560	2.2055	2.1945	2.1973	2.8730	3.8464	1.5607	2.2120	2.1991	2.2014	1.5483	2.1956	2.1963		1.1046
H15	2.1823	2.5374	3.0978	2.5217	2.9772	4.0329	2.1819	2.5296	2.5245	3.0998	2.1633	2.5182	3.0864	1.1046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.465	C1	C14	C11	111.662
C1	C14	H15	109.036	H2	C1	H3	108.348
H2	C1	H4	108.634	H2	C1	C14	111.028
H3	C1	H4	108.450	H3	C1	C14	110.010
H4	C1	C14	110.304	S5	C11	H12	106.855
S5	C11	H13	107.675	S5	C11	C14	109.849
H6	S5	C11	95.458	C7	C14	C11	108.824
C7	C14	H15	108.684	H8	C7	H9	108.417
H8	C7	H10	108.611	H8	C7	C14	111.108
H9	C7	H10	108.294	H9	C7	C14	110.105
H10	C7	C14	110.232	C11	C14	H15	108.094
H12	C11	H13	110.451	H12	C11	C14	110.926
H13	C11	C14	110.947

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

using model chemistry: BLYP/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
1	C	-0.504
2	H	0.203
3	H	0.173
4	H	0.175
5	S	-0.020
6	H	0.064
7	C	-0.495
8	H	0.174
9	H	0.181
10	H	0.175
11	C	-0.519
12	H	0.210
13	H	0.209
14	C	-0.220
15	H	0.194

	x	y	z	Total
	1.300	-1.349	0.691	1.996
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	210.006
(<r²>)^1/2	14.492

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

using model chemistry: BLYP/3-21G

States and conformations

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