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	hartrees
Energy at 0K	-517.005367
Energy at 298.15K
HF Energy	-516.826428
Nuclear repulsion energy	169.495863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3013	21.18
2	A'	3147	2985	60.52
3	A'	3098	2939	4.91
4	A'	3077	2919	30.42
5	A'	2715	2576	19.83
6	A'	1554	1474	7.22
7	A'	1548	1469	8.80
8	A'	1467	1392	3.37
9	A'	1343	1274	14.92
10	A'	1223	1160	2.40
11	A'	1143	1085	25.73
12	A'	919	872	2.23
13	A'	887	841	9.60
14	A'	630	597	6.26
15	A'	414	393	0.64
16	A'	345	327	0.27
17	A'	275	261	0.11
18	A"	3174	3011	15.18
19	A"	3139	2978	0.01
20	A"	3072	2914	15.39
21	A"	1537	1458	3.37
22	A"	1535	1456	0.13
23	A"	1449	1375	5.16
24	A"	1371	1301	1.09
25	A"	1162	1102	1.11
26	A"	980	930	0.02
27	A"	958	909	1.55
28	A"	333	316	3.38
29	A"	251	238	0.00
30	A"	206	195	19.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	0.387	0.000
S2	0.055	-1.396	0.000
H3	-1.508	0.344	0.000
H4	1.387	-1.195	0.000
C5	0.055	1.097	1.268
C6	0.055	1.097	-1.268
H7	1.148	1.124	1.314
H8	1.148	1.124	-1.314
H9	-0.306	2.131	1.277
H10	-0.311	0.593	2.164
H11	-0.306	2.131	-1.277
H12	-0.311	0.593	-2.164

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8432	1.0949	2.3970	1.5272	1.5272	2.1711	2.1711	2.1652	2.1764	2.1652	2.1764
S2	1.8432		2.3393	1.3466	2.7969	2.7969	3.0453	3.0453	3.7688	2.9620	3.7688	2.9620
H3	1.0949	2.3393		3.2790	2.1490	2.1490	3.0650	3.0650	2.5044	2.4859	2.5044	2.4859
H4	2.3970	1.3466	3.2790		2.9388	2.9388	2.6767	2.6767	3.9450	3.2808	3.9450	3.2808
C5	1.5272	2.7969	2.1490	2.9388		2.5354	1.0947	2.8041	1.0953	1.0915	2.7706	3.4878
C6	1.5272	2.7969	2.1490	2.9388	2.5354		2.8041	1.0947	2.7706	3.4878	1.0953	1.0915
H7	2.1711	3.0453	3.0650	2.6767	1.0947	2.8041		2.6285	1.7692	1.7701	3.1376	3.8092
H8	2.1711	3.0453	3.0650	2.6767	2.8041	1.0947	2.6285		3.1376	3.8092	1.7692	1.7701
H9	2.1652	3.7688	2.5044	3.9450	1.0953	2.7706	1.7692	3.1376		1.7756	2.5544	3.7695
H10	2.1764	2.9620	2.4859	3.2808	1.0915	3.4878	1.7701	3.8092	1.7756		3.7695	4.3282
H11	2.1652	3.7688	2.5044	3.9450	2.7706	1.0953	3.1376	1.7692	2.5544	3.7695		1.7756
H12	2.1764	2.9620	2.4859	3.2808	3.4878	1.0915	3.8092	1.7701	3.7695	4.3282	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.187	C1	C5	H7	110.715
C1	C5	H9	110.210	C1	C5	H10	111.335
C1	C6	H8	110.715	C1	C6	H11	110.210
C1	C6	H12	111.335	S2	C1	H3	102.537
S2	C1	C5	111.827	S2	C1	C6	111.827
H3	C1	C5	108.968	H3	C1	C6	108.968
C5	C1	C6	112.208	H7	C5	H9	107.770
H7	C5	H10	108.124	H8	C6	H11	107.770
H8	C6	H12	108.124	H9	C5	H10	108.577
H11	C6	H12	108.577

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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 CH3CHSHCH3 (2-Propanethiol)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)