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	hartrees
Energy at 0K	-556.580292
Energy at 298.15K	-556.591009
Nuclear repulsion energy	234.823861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3007	27.05
2	A	3137	3001	31.24
3	A	3134	2998	38.04
4	A	3129	2993	22.89
5	A	3125	2990	10.25
6	A	3070	2937	32.55
7	A	3053	2920	25.66
8	A	3048	2916	24.22
9	A	3048	2915	8.64
10	A	2734	2616	10.94
11	A	1506	1440	12.97
12	A	1503	1438	10.18
13	A	1493	1428	4.83
14	A	1484	1420	0.63
15	A	1474	1410	4.22
16	A	1419	1357	11.14
17	A	1402	1341	8.92
18	A	1370	1310	2.43
19	A	1355	1296	2.70
20	A	1279	1224	24.96
21	A	1235	1182	5.63
22	A	1197	1145	4.67
23	A	1151	1101	3.35
24	A	1089	1042	3.29
25	A	984	941	1.66
26	A	969	927	0.76
27	A	931	890	1.74
28	A	910	870	2.41
29	A	877	839	2.50
30	A	810	775	3.12
31	A	736	704	1.29
32	A	417	399	0.09
33	A	386	370	1.35
34	A	333	319	0.16
35	A	246	235	0.07
36	A	227	217	8.36
37	A	214	205	8.31
38	A	199	190	5.36
39	A	100	96	4.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.982	1.447	0.164
H2	0.080	2.024	-0.051
H3	1.143	1.474	1.248
H4	1.827	1.953	-0.312
S5	-1.893	0.065	-0.121
H6	-2.688	-0.874	0.418
C7	2.161	-0.764	-0.056
H8	2.105	-1.790	-0.431
H9	3.012	-0.276	-0.539
H10	2.370	-0.808	1.018
C11	-0.303	-0.731	0.318
H12	-0.323	-1.767	-0.030
H13	-0.187	-0.733	1.407
C14	0.870	0.006	-0.326
H15	0.698	0.020	-1.409

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0927	1.0954	1.0933	3.2034	4.3499	2.5150	3.4772	2.7537	2.7826	2.5342	3.4740	2.7680	1.5261	2.1437
H2	1.0927		1.7663	1.7677	2.7812	4.0343	3.4787	4.3345	3.7584	3.7964	2.8060	3.8116	3.1298	2.1840	2.4985
H3	1.0954	1.7663		1.7687	3.6163	4.5691	2.7825	3.7940	3.1220	2.6016	2.7964	3.7793	2.5816	2.1691	3.0617
H4	1.0933	1.7677	1.7687		4.1760	5.3762	2.7491	3.7548	2.5348	3.1128	3.4841	4.3051	3.7709	2.1693	2.4933
S5	3.2034	2.7812	3.6163	4.1760		1.3426	4.1383	4.4181	4.9348	4.4988	1.8314	2.4138	2.4251	2.7711	2.8941
H6	4.3499	4.0343	4.5691	5.3762	1.3426		4.8730	4.9527	5.8103	5.0943	2.3908	2.5669	2.6931	3.7394	3.9497
C7	2.5150	3.4787	2.7825	2.7491	4.1383	4.8730		1.0937	1.0934	1.0953	2.4926	2.6788	2.7656	1.5274	2.1419
H8	3.4772	4.3345	3.7940	3.7548	4.4181	4.9527	1.0937		1.7678	1.7702	2.7352	2.4610	3.1213	2.1823	2.4926
H9	2.7537	3.7584	3.1220	2.5348	4.9348	5.8103	1.0934	1.7678		1.7660	3.4544	3.6881	3.7712	2.1713	2.4904
H10	2.7826	3.7964	2.6016	3.1128	4.4988	5.0943	1.0953	1.7702	1.7660		2.7651	3.0452	2.5874	2.1732	3.0625
C11	2.5342	2.8060	2.7964	3.4841	1.8314	2.3908	2.4926	2.7352	3.4544	2.7651		1.0923	1.0944	1.5279	2.1334
H12	3.4740	3.8116	3.7793	4.3051	2.4138	2.5669	2.6788	2.4610	3.6881	3.0452	1.0923		1.7748	2.1569	2.4770
H13	2.7680	3.1298	2.5816	3.7709	2.4251	2.6931	2.7656	3.1213	3.7712	2.5874	1.0944	1.7748		2.1592	3.0460
C14	1.5261	2.1840	2.1691	2.1693	2.7711	3.7394	1.5274	2.1823	2.1713	2.1732	1.5279	2.1569	2.1592		1.0974
H15	2.1437	2.4985	3.0617	2.4933	2.8941	3.9497	2.1419	2.4926	2.4904	3.0625	2.1334	2.4770	3.0460	1.0974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.897	C1	C14	C11	112.152
C1	C14	H15	108.484	H2	C1	H3	107.655
H2	C1	H4	107.925	H2	C1	C14	111.954
H3	C1	H4	107.821	H3	C1	C14	110.594
H4	C1	C14	110.731	S5	C11	H12	108.646
S5	C11	H13	109.370	S5	C11	C14	110.835
H6	S5	C11	96.534	C7	C14	C11	109.337
C7	C14	H15	108.261	H8	C7	H9	107.858
H8	C7	H10	107.935	H8	C7	C14	111.655
H9	C7	H10	107.591	H9	C7	C14	110.804
H10	C7	C14	110.837	C11	C14	H15	107.575
H12	C11	H13	108.513	H12	C11	C14	109.685
H13	C11	C14	109.749

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

using model chemistry: B1B95/6-31+G**

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	-0.507
2	H	0.168
3	H	0.158
4	H	0.155
5	S	-0.076
6	H	0.071
7	C	-0.600
8	H	0.155
9	H	0.162
10	H	0.159
11	C	-0.511
12	H	0.187
13	H	0.192
14	C	0.118
15	H	0.169

	x	y	z	Total
	1.078	-1.188	0.594	1.710
CHELPG
AIM
ESP

	x	y	z
x	11.824	-0.132	0.047
y	-0.132	9.485	0.010
z	0.047	0.010	8.689

<r²>	200.396
(<r²>)^1/2	14.156

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

using model chemistry: B1B95/6-31+G**

States and conformations

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