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	hartrees
Energy at 0K	-555.635030
Energy at 298.15K	-555.645735
HF Energy	-554.880884
Nuclear repulsion energy	235.260988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3011	23.83
2	A	3167	3002	31.93
3	A	3165	3000	41.76
4	A	3159	2994	16.69
5	A	3155	2991	6.17
6	A	3096	2934	31.19
7	A	3085	2924	6.66
8	A	3074	2914	14.71
9	A	3070	2910	21.18
10	A	2778	2634	5.47
11	A	1530	1450	15.33
12	A	1523	1444	4.27
13	A	1512	1434	2.86
14	A	1506	1428	0.53
15	A	1494	1417	3.50
16	A	1446	1371	8.65
17	A	1426	1351	6.30
18	A	1399	1326	2.53
19	A	1379	1307	2.67
20	A	1313	1245	25.16
21	A	1265	1199	2.29
22	A	1220	1156	3.19
23	A	1172	1111	2.69
24	A	1112	1054	2.92
25	A	1004	952	1.11
26	A	993	941	0.41
27	A	951	901	0.83
28	A	922	874	2.84
29	A	900	854	0.94
30	A	825	782	2.60
31	A	755	715	0.51
32	A	431	409	0.05
33	A	402	381	1.31
34	A	344	326	0.14
35	A	259	246	0.12
36	A	225	213	1.03
37	A	211	200	0.83
38	A	132	125	12.99
39	A	79	75	10.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	1.435	0.149
H2	0.001	1.992	-0.112
H3	1.012	1.423	1.235
H4	1.765	1.921	-0.296
S5	-1.704	0.040	-0.099
H6	-2.500	-0.537	0.392
C7	2.061	-0.768	0.008
H8	1.998	-1.790	-0.359
H9	2.930	-0.283	-0.437
H10	2.173	-0.781	1.090
C11	-0.425	-0.695	0.258
H12	-0.466	-1.721	-0.115
H13	-0.289	-0.713	1.345
C14	0.793	0.000	-0.366
H15	0.681	0.012	-1.449

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0879	1.0923	1.0894	2.9625	3.9358	2.4942	3.4448	2.7246	2.7242	2.5096	3.4480	2.7294	1.5275	2.1504
H2	1.0879		1.7777	1.7751	2.5920	3.5924	3.4456	4.2843	3.7231	3.7223	2.7460	3.7428	3.0862	2.1587	2.4840
H3	1.0923	1.7777		1.7777	3.3270	4.1091	2.7218	3.7204	3.0645	2.4960	2.7400	3.7275	2.5034	2.1532	3.0508
H4	1.0894	1.7751	1.7777		3.9512	4.9704	2.7217	3.7189	2.4971	3.0641	3.4567	4.2750	3.7213	2.1538	2.4797
S5	2.9625	2.5920	3.3270	3.9512		1.0988	3.8520	4.1384	4.6575	4.1383	1.5179	2.1536	2.1577	2.5119	2.7409
H6	3.9358	3.5924	4.1091	4.9704	1.0988		4.5827	4.7297	5.4987	4.7317	2.0852	2.4082	2.4143	3.4217	3.7162
C7	2.4942	3.4456	2.7218	2.7217	3.8520	4.5827		1.0879	1.0899	1.0888	2.4996	2.7031	2.7039	1.5281	2.1527
H8	3.4448	4.2843	3.7204	3.7189	4.1384	4.7297	1.0879		1.7731	1.7746	2.7300	2.4769	3.0484	2.1580	2.4845
H9	2.7246	3.7231	3.0645	2.4971	4.6575	5.4987	1.0899	1.7731		1.7760	3.4510	3.7014	3.7041	2.1565	2.4836
H10	2.7242	3.7223	2.4960	3.0641	4.1383	4.7317	1.0888	1.7746	1.7760		2.7301	3.0497	2.4762	2.1529	3.0506
C11	2.5096	2.7460	2.7400	3.4567	1.5179	2.0852	2.4996	2.7300	3.4510	2.7301		1.0926	1.0955	1.5353	2.1537
H12	3.4480	3.7428	3.7275	4.2750	2.1536	2.4082	2.7031	2.4769	3.7014	3.0497	1.0926		1.7827	2.1474	2.4700
H13	2.7294	3.0862	2.5034	3.7213	2.1577	2.4143	2.7039	3.0484	3.7041	2.4762	1.0955	1.7827		2.1459	3.0451
C14	1.5275	2.1587	2.1532	2.1538	2.5119	3.4217	1.5281	2.1580	2.1565	2.1529	1.5353	2.1474	2.1459		1.0895
H15	2.1504	2.4840	3.0508	2.4797	2.7409	3.7162	2.1527	2.4845	2.4836	3.0506	2.1537	2.4700	3.0451	1.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	109.430	C1	C14	C11	110.049
C1	C14	H15	109.376	H2	C1	H3	109.250
H2	C1	H4	109.229	H2	C1	C14	110.122
H3	C1	H4	109.144	H3	C1	C14	109.429
H4	C1	C14	109.648	S5	C11	H12	110.109
S5	C11	H13	110.260	S5	C11	C14	110.716
H6	S5	C11	104.522	C7	C14	C11	109.364
C7	C14	H15	109.508	H8	C7	H9	109.010
H8	C7	H10	109.228	H8	C7	C14	110.024
H9	C7	H10	109.209	H9	C7	C14	109.783
H10	C7	C14	109.568	C11	C14	H15	109.099
H12	C11	H13	109.124	H12	C11	C14	108.431
H13	C11	C14	108.146

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

using model chemistry: MP2/TZVP

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

using model chemistry: MP2/TZVP

States and conformations

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