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	hartrees
Energy at 0K	-556.584557
Energy at 298.15K	-556.595263
Nuclear repulsion energy	235.286263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3009	27.16
2	A	3136	3003	24.69
3	A	3131	2999	44.83
4	A	3126	2994	10.38
5	A	3124	2992	6.31
6	A	3066	2936	28.10
7	A	3050	2921	18.79
8	A	3046	2917	21.66
9	A	3043	2914	3.12
10	A	2723	2608	4.78
11	A	1500	1437	5.77
12	A	1497	1433	9.37
13	A	1487	1424	2.81
14	A	1477	1415	0.57
15	A	1466	1404	3.63
16	A	1411	1351	6.82
17	A	1393	1334	5.89
18	A	1364	1307	2.40
19	A	1348	1291	0.88
20	A	1263	1210	22.21
21	A	1230	1178	5.09
22	A	1195	1145	4.75
23	A	1149	1101	3.18
24	A	1078	1032	2.53
25	A	982	940	1.52
26	A	968	927	0.83
27	A	925	886	1.50
28	A	906	868	1.77
29	A	870	833	2.05
30	A	810	776	2.72
31	A	738	707	1.30
32	A	411	393	0.10
33	A	382	366	0.90
34	A	329	315	0.12
35	A	245	235	0.30
36	A	232	222	10.33
37	A	217	208	5.63
38	A	199	191	2.29
39	A	98	94	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	1.445	0.165
H2	0.075	2.020	-0.050
H3	1.141	1.472	1.247
H4	1.822	1.951	-0.312
S5	-1.886	0.064	-0.121
H6	-2.684	-0.870	0.416
C7	2.157	-0.763	-0.056
H8	2.100	-1.789	-0.429
H9	3.007	-0.276	-0.540
H10	2.367	-0.807	1.017
C11	-0.305	-0.731	0.320
H12	-0.329	-1.765	-0.028
H13	-0.192	-0.731	1.407
C14	0.866	0.006	-0.325
H15	0.692	0.020	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0920	1.0946	1.0925	3.1933	4.3405	2.5126	3.4738	2.7518	2.7794	2.5315	3.4718	2.7667	1.5247	2.1415
H2	1.0920		1.7652	1.7672	2.7707	4.0227	3.4753	4.3298	3.7557	3.7921	2.8014	3.8064	3.1249	2.1814	2.4948
H3	1.0946	1.7652		1.7673	3.6077	4.5613	2.7800	3.7900	3.1197	2.5984	2.7935	3.7769	2.5806	2.1673	3.0589
H4	1.0925	1.7672	1.7673		4.1646	5.3655	2.7468	3.7520	2.5332	3.1097	3.4808	4.3031	3.7696	2.1673	2.4913
S5	3.1933	2.7707	3.6077	4.1646		1.3408	4.1274	4.4063	4.9228	4.4882	1.8238	2.4039	2.4163	2.7608	2.8815
H6	4.3405	4.0227	4.5613	5.3655	1.3408		4.8649	4.9436	5.8010	5.0870	2.3846	2.5575	2.6852	3.7311	3.9384
C7	2.5126	3.4753	2.7800	2.7468	4.1274	4.8649		1.0929	1.0925	1.0944	2.4910	2.6806	2.7682	1.5259	2.1412
H8	3.4738	4.3298	3.7900	3.7520	4.4063	4.9436	1.0929		1.7674	1.7683	2.7321	2.4621	3.1217	2.1798	2.4918
H9	2.7518	3.7557	3.1197	2.5332	4.9228	5.8010	1.0925	1.7674		1.7648	3.4521	3.6892	3.7730	2.1696	2.4899
H10	2.7794	3.7921	2.5984	3.1097	4.4882	5.0870	1.0944	1.7683	1.7648		2.7628	3.0462	2.5903	2.1709	3.0605
C11	2.5315	2.8014	2.7935	3.4808	1.8238	2.3846	2.4910	2.7321	3.4521	2.7628		1.0912	1.0933	1.5270	2.1311
H12	3.4718	3.8064	3.7769	4.3031	2.4039	2.5575	2.6806	2.4621	3.6892	3.0462	1.0912		1.7737	2.1573	2.4763
H13	2.7667	3.1249	2.5806	3.7696	2.4163	2.6852	2.7682	3.1217	3.7730	2.5903	1.0933	1.7737		2.1602	3.0447
C14	1.5247	2.1814	2.1673	2.1673	2.7608	3.7311	1.5259	2.1798	2.1696	2.1709	1.5270	2.1573	2.1602		1.0964
H15	2.1415	2.4948	3.0589	2.4913	2.8815	3.9384	2.1412	2.4918	2.4899	3.0605	2.1311	2.4763	3.0447	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.903	C1	C14	C11	112.101
C1	C14	H15	108.472	H2	C1	H3	107.663
H2	C1	H4	107.991	H2	C1	C14	111.886
H3	C1	H4	107.819	H3	C1	C14	110.602
H4	C1	C14	110.724	S5	C11	H12	108.484
S5	C11	H13	109.286	S5	C11	C14	110.651
H6	S5	C11	96.603	C7	C14	C11	109.358
C7	C14	H15	108.359	H8	C7	H9	107.944
H8	C7	H10	107.893	H8	C7	C14	111.618
H9	C7	H10	107.599	H9	C7	C14	110.817
H10	C7	C14	110.811	C11	C14	H15	107.516
H12	C11	H13	108.573	H12	C11	C14	109.845
H13	C11	C14	109.957

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.405
2	H	0.150
3	H	0.125
4	H	0.125
5	S	-0.279
6	H	0.163
7	C	-0.409
8	H	0.125
9	H	0.129
10	H	0.125
11	C	-0.218
12	H	0.138
13	H	0.136
14	C	-0.016
15	H	0.111

	x	y	z	Total
	1.115	-1.097	0.569	1.665
CHELPG
AIM
ESP

	x	y	z
x	11.101	-0.057	-0.002
y	-0.057	8.748	-0.129
z	-0.002	-0.129	7.769

<r²>	199.019
(<r²>)^1/2	14.107

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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