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	hartrees
Energy at 0K	-553.824829
Energy at 298.15K	-553.835449
Nuclear repulsion energy	231.028999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3044	18.36
2	A	3127	3017	20.45
3	A	3116	3006	54.17
4	A	3111	3002	22.20
5	A	3106	2997	4.41
6	A	3090	2982	15.69
7	A	3061	2953	3.92
8	A	3048	2941	14.01
9	A	3043	2937	19.61
10	A	2466	2379	42.03
11	A	1574	1519	17.58
12	A	1571	1516	5.26
13	A	1560	1505	5.55
14	A	1554	1499	0.03
15	A	1527	1474	5.27
16	A	1472	1420	10.82
17	A	1454	1403	10.90
18	A	1404	1354	2.47
19	A	1381	1332	1.27
20	A	1301	1256	29.96
21	A	1272	1228	2.99
22	A	1217	1175	8.03
23	A	1153	1113	5.47
24	A	1101	1062	3.18
25	A	991	957	1.18
26	A	980	946	0.57
27	A	961	927	5.08
28	A	886	855	0.20
29	A	882	851	7.58
30	A	777	750	6.18
31	A	688	664	5.84
32	A	428	413	0.34
33	A	398	385	1.71
34	A	332	321	0.63
35	A	262	252	0.16
36	A	237	228	0.11
37	A	208	201	3.16
38	A	140	135	8.77
39	A	68	65	22.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.990	1.458	0.173
H2	0.062	2.007	-0.011
H3	1.186	1.463	1.252
H4	1.811	1.982	-0.330
S5	-1.944	0.064	-0.126
H6	-2.739	-0.913	0.427
C7	2.209	-0.755	-0.066
H8	2.158	-1.783	-0.441
H9	3.046	-0.248	-0.559
H10	2.413	-0.786	1.011
C11	-0.266	-0.751	0.340
H12	-0.304	-1.787	-0.004
H13	-0.164	-0.717	1.427
C14	0.889	0.005	-0.337
H15	0.703	0.016	-1.419

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0943	1.0970	1.0956	3.2621	4.4260	2.5378	3.4997	2.7702	2.7863	2.5469	3.4982	2.7633	1.5436	2.1669
H2	1.0943		1.7765	1.7783	2.7947	4.0693	3.4991	4.3530	3.7808	3.7916	2.7999	3.8117	3.0885	2.1908	2.5215
H3	1.0970	1.7765		1.7783	3.6948	4.6613	2.7756	3.7885	3.1096	2.5734	2.8006	3.7895	2.5701	2.1775	3.0760
H4	1.0956	1.7783	1.7783		4.2210	5.4450	2.7779	3.7826	2.5594	3.1338	3.4971	4.3339	3.7775	2.1814	2.5056
S5	3.2621	2.7947	3.6948	4.2210		1.3753	4.2335	4.5101	5.0186	4.5825	1.9230	2.4759	2.4877	2.8411	2.9460
H6	4.4260	4.0693	4.6613	5.4450	1.3753		4.9746	5.0487	5.9056	5.1861	2.4795	2.6219	2.7686	3.8187	4.0139
C7	2.5378	3.4991	2.7756	2.7779	4.2335	4.9746		1.0960	1.0957	1.0967	2.5080	2.7178	2.8043	1.5474	2.1664
H8	3.4997	4.3530	3.7885	3.7826	4.5101	5.0487	1.0960		1.7774	1.7803	2.7479	2.5012	3.1659	2.1955	2.5121
H9	2.7702	3.7808	3.1096	2.5594	5.0186	5.9056	1.0957	1.7774		1.7765	3.4685	3.7286	3.8042	2.1836	2.5100
H10	2.7863	3.7916	2.5734	3.1338	4.5825	5.1861	1.0967	1.7803	1.7765		2.7619	3.0685	2.6117	2.1836	3.0778
C11	2.5469	2.7999	2.8006	3.4971	1.9230	2.4795	2.5080	2.7479	3.4685	2.7619		1.0918	1.0925	1.5373	2.1493
H12	3.4982	3.8117	3.7895	4.3339	2.4759	2.6219	2.7178	2.5012	3.7286	3.0685	1.0918		1.7922	2.1783	2.5034
H13	2.7633	3.0885	2.5701	3.7775	2.4877	2.7686	2.8043	3.1659	3.8042	2.6117	1.0925	1.7922		2.1778	3.0639
C14	1.5436	2.1908	2.1775	2.1814	2.8411	3.8187	1.5474	2.1955	2.1836	2.1836	1.5373	2.1783	2.1778		1.0973
H15	2.1669	2.5215	3.0760	2.5056	2.9460	4.0139	2.1664	2.5121	2.5100	3.0778	2.1493	2.5034	3.0639	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.372	C1	C14	C11	111.522
C1	C14	H15	109.112	H2	C1	H3	108.325
H2	C1	H4	108.592	H2	C1	C14	111.162
H3	C1	H4	108.397	H3	C1	C14	109.954
H4	C1	C14	110.338	S5	C11	H12	107.173
S5	C11	H13	107.976	S5	C11	C14	109.881
H6	S5	C11	96.058	C7	C14	C11	108.787
C7	C14	H15	108.807	H8	C7	H9	108.383
H8	C7	H10	108.566	H8	C7	C14	111.160
H9	C7	H10	108.246	H9	C7	C14	110.234
H10	C7	C14	110.175	C11	C14	H15	108.175
H12	C11	H13	110.266	H12	C11	C14	110.761
H13	C11	C14	110.681

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

using model chemistry: B3LYP/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	ESP
1	C	-0.534	-0.487
2	H	0.216	0.161
3	H	0.184	0.129
4	H	0.188	0.121
5	S	-0.007	-0.375
6	H	0.069	0.231
7	C	-0.524	-0.573
8	H	0.187	0.135
9	H	0.194	0.152
10	H	0.187	0.153
11	C	-0.563	-0.480
12	H	0.225	0.197
13	H	0.223	0.202
14	C	-0.257	0.388
15	H	0.211	0.044

	x	y	z	Total
	1.272	-1.378	0.752	2.020
CHELPG
AIM
ESP	1.275	-1.416	0.775	2.057

	x	y	z
x	10.513	0.016	-0.052
y	0.016	7.776	-0.446
z	-0.052	-0.446	6.555

<r²>	206.471
(<r²>)^1/2	14.369

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

using model chemistry: B3LYP/3-21G

States and conformations

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