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	hartrees
Energy at 0K	-549.886819
Energy at 298.15K
HF Energy	-549.804278
Nuclear repulsion energy	241.567617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3524	3.01
2	A'	3523	3523	2.27
3	A'	3516	3516	4.63
4	A'	3348	3348	2.92
5	A'	3343	3343	2.98
6	A'	3016	3016	28.48
7	A'	1720	1720	2.54
8	A'	1715	1715	3.31
9	A'	1708	1708	0.23
10	A'	1611	1611	0.25
11	A'	1590	1590	0.32
12	A'	1396	1396	4.66
13	A'	1367	1367	36.23
14	A'	1170	1170	3.70
15	A'	1060	1060	5.76
16	A'	1020	1020	1.43
17	A'	934	934	0.04
18	A'	677	677	0.13
19	A'	405	405	0.39
20	A'	379	379	0.04
21	A'	296	296	0.51
22	A'	261	261	0.08
23	A"	3525	3525	2.92
24	A"	3522	3522	0.38
25	A"	3515	3515	0.12
26	A"	3343	3343	3.10
27	A"	1716	1716	1.99
28	A"	1708	1708	0.03
29	A"	1705	1705	0.01
30	A"	1589	1589	0.06
31	A"	1367	1367	15.93
32	A"	1146	1146	0.15
33	A"	1072	1072	0.00
34	A"	1030	1030	0.46
35	A"	407	407	0.27
36	A"	306	306	1.62
37	A"	257	257	0.50
38	A"	244	244	5.85
39	A"	215	215	3.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	-0.001	0.000
S2	-1.522	0.083	0.000
C3	0.849	1.473	0.000
C4	0.849	-0.740	1.278
C5	0.849	-0.740	-1.278
H6	-1.683	-1.262	0.000
H7	1.949	1.484	0.000
H8	0.497	2.012	-0.892
H9	0.497	2.012	0.892
H10	1.949	-0.751	1.286
H11	1.949	-0.751	-1.286
H12	0.499	-0.235	2.190
H13	0.494	-1.781	1.300
H14	0.499	-0.235	-2.190
H15	0.494	-1.781	-1.300

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8462	1.5651	1.5671	1.5671	2.3684	2.2022	2.2083	2.2083	2.2058	2.2058	2.2098	2.2114	2.2098	2.2114
S2	1.8462		2.7481	2.8162	2.8162	1.3549	3.7427	2.9310	2.9310	3.7950	3.7950	2.9972	3.0386	2.9972	3.0386
C3	1.5651	2.7481		2.5550	2.5550	3.7266	1.1001	1.1001	1.1001	2.7951	2.7951	2.7991	3.5223	2.7991	3.5223
C4	1.5671	2.8162	2.5550		2.5555	2.8832	2.7902	3.5217	2.8002	1.1007	2.7904	1.1000	1.1005	3.5220	2.8031
C5	1.5671	2.8162	2.5550	2.5555		2.8832	2.7902	2.8002	3.5217	2.7904	1.1007	3.5220	2.8031	1.1000	1.1005
H6	2.3684	1.3549	3.7266	2.8832	2.8832		4.5524	4.0327	4.0327	3.8867	3.8867	3.2576	2.5882	3.2576	2.5882
H7	2.2022	3.7427	1.1001	2.7902	2.7902	4.5524		1.7841	1.7841	2.5785	2.5785	3.1386	3.8033	3.1386	3.8033
H8	2.2083	2.9310	1.1001	3.5217	2.8002	4.0327	1.7841		1.7848	3.8064	3.1460	3.8141	4.3810	2.5942	3.8147
H9	2.2083	2.9310	1.1001	2.8002	3.5217	4.0327	1.7841	1.7848		3.1460	3.8064	2.5942	3.8147	3.8141	4.3810
H10	2.2058	3.7950	2.7951	1.1007	2.7904	3.8867	2.5785	3.8064	3.1460		2.5728	1.7853	1.7829	3.8022	3.1416
H11	2.2058	3.7950	2.7951	2.7904	1.1007	3.8867	2.5785	3.1460	3.8064	2.5728		3.8022	3.1416	1.7853	1.7829
H12	2.2098	2.9972	2.7991	1.1000	3.5220	3.2576	3.1386	3.8141	2.5942	1.7853	3.8022		1.7844	4.3805	3.8179
H13	2.2114	3.0386	3.5223	1.1005	2.8031	2.5882	3.8033	4.3810	3.8147	1.7829	3.1416	1.7844		3.8179	2.6006
H14	2.2098	2.9972	2.7991	3.5220	1.1000	3.2576	3.1386	2.5942	3.8141	3.8022	1.7853	4.3805	3.8179		1.7844
H15	2.2114	3.0386	3.5223	2.8031	1.1005	2.5882	3.8033	3.8147	4.3810	3.1416	1.7829	3.8179	2.6006	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.184	C1	C3	H7	110.215
C1	C3	H8	110.696	C1	C3	H9	110.696
C1	C4	H10	110.324	C1	C4	H12	110.677
C1	C4	H13	110.771	C1	C5	H11	110.324
C1	C5	H14	110.677	C1	C5	H15	110.771
S2	C1	C3	107.049	S2	C1	C4	110.929
S2	C1	C5	110.929	C3	C1	C4	109.320
C3	C1	C5	109.320	C4	C1	C5	109.248
H7	C3	H8	108.369	H7	C3	H9	108.369
H8	C3	H9	108.421	H10	C4	H12	108.433
H10	C4	H13	108.183	H11	C5	H14	108.433
H11	C5	H15	108.183	H12	C4	H13	108.371
H14	C5	H15	108.371

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)