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	hartrees
Energy at 0K	-556.265760
Energy at 298.15K
HF Energy	-556.042110
Nuclear repulsion energy	233.917428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3001	27.05
2	A	3153	2991	37.77
3	A	3152	2990	53.83
4	A	3145	2984	13.20
5	A	3142	2980	5.86
6	A	3094	2935	31.99
7	A	3076	2919	19.86
8	A	3071	2914	20.83
9	A	3068	2910	5.20
10	A	2734	2593	23.76
11	A	1559	1479	11.97
12	A	1555	1475	3.96
13	A	1546	1467	2.87
14	A	1539	1460	0.61
15	A	1529	1450	4.52
16	A	1469	1394	6.86
17	A	1451	1376	5.08
18	A	1412	1340	3.16
19	A	1399	1327	2.68
20	A	1322	1254	30.25
21	A	1274	1208	3.55
22	A	1225	1162	5.21
23	A	1174	1114	3.22
24	A	1119	1061	3.03
25	A	999	948	1.46
26	A	993	942	0.39
27	A	957	908	1.57
28	A	927	879	2.89
29	A	902	856	2.01
30	A	816	774	2.82
31	A	743	705	1.83
32	A	433	411	0.09
33	A	400	379	1.17
34	A	343	325	0.16
35	A	258	245	0.05
36	A	232	220	0.26
37	A	212	201	1.96
38	A	167	158	14.70
39	A	84	79	10.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.999	1.451	0.168
H2	0.100	2.036	-0.046
H3	1.165	1.475	1.250
H4	1.847	1.947	-0.314
S5	-1.903	0.063	-0.128
H6	-2.691	-0.848	0.472
C7	2.162	-0.775	-0.061
H8	2.099	-1.797	-0.447
H9	3.015	-0.286	-0.540
H10	2.371	-0.832	1.013
C11	-0.306	-0.725	0.327
H12	-0.320	-1.766	-0.005
H13	-0.190	-0.709	1.415
C14	0.871	0.007	-0.325
H15	0.695	0.024	-1.408

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0930	1.0955	1.0942	3.2304	4.3579	2.5229	3.4844	2.7541	2.7950	2.5422	3.4810	2.7636	1.5314	2.1480
H2	1.0930		1.7690	1.7695	2.8130	4.0465	3.4866	4.3412	3.7590	3.8083	2.8154	3.8250	3.1236	2.1881	2.5015
H3	1.0955	1.7690		1.7705	3.6473	4.5676	2.7887	3.8025	3.1192	2.6138	2.8020	3.7787	2.5752	2.1731	3.0648
H4	1.0942	1.7695	1.7705		4.2011	5.3871	2.7521	3.7548	2.5298	3.1236	3.4906	4.3097	3.7675	2.1715	2.4948
S5	3.2304	2.8130	3.6473	4.2011		1.3452	4.1516	4.4243	4.9477	4.5132	1.8382	2.4220	2.4315	2.7818	2.8969
H6	4.3579	4.0465	4.5676	5.3871	1.3452		4.8831	4.9686	5.8223	5.0906	2.3928	2.5873	2.6765	3.7490	3.9699
C7	2.5229	3.4866	2.7887	2.7521	4.1516	4.8831		1.0944	1.0940	1.0954	2.4990	2.6729	2.7777	1.5330	2.1463
H8	3.4844	4.3412	3.8025	3.7548	4.4243	4.9686	1.0944		1.7700	1.7718	2.7442	2.4585	3.1447	2.1856	2.4914
H9	2.7541	3.7590	3.1192	2.5298	4.9477	5.8223	1.0940	1.7700		1.7685	3.4603	3.6874	3.7782	2.1745	2.4961
H10	2.7950	3.8083	2.6138	3.1236	4.5132	5.0906	1.0954	1.7718	1.7685		2.7651	3.0243	2.5948	2.1784	3.0664
C11	2.5422	2.8154	2.8020	3.4906	1.8382	2.3928	2.4990	2.7442	3.4603	2.7651		1.0928	1.0941	1.5320	2.1386
H12	3.4810	3.8250	3.7787	4.3097	2.4220	2.5873	2.6729	2.4585	3.6874	3.0243	1.0928		1.7747	2.1596	2.4901
H13	2.7636	3.1236	2.5752	3.7675	2.4315	2.6765	2.7777	3.1447	3.7782	2.5948	1.0941	1.7747		2.1607	3.0482
C14	1.5314	2.1881	2.1731	2.1715	2.7818	3.7490	1.5330	2.1856	2.1745	2.1784	1.5320	2.1596	2.1607		1.0970
H15	2.1480	2.5015	3.0648	2.4948	2.8969	3.9699	2.1463	2.4914	2.4961	3.0664	2.1386	2.4901	3.0482	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.834	C1	C14	C11	112.173
C1	C14	H15	108.483	H2	C1	H3	107.863
H2	C1	H4	108.011	H2	C1	C14	111.891
H3	C1	H4	107.911	H3	C1	C14	110.536
H4	C1	C14	110.488	S5	C11	H12	108.775
S5	C11	H13	109.402	S5	C11	C14	110.932
H6	S5	C11	96.229	C7	C14	C11	109.243
C7	C14	H15	108.250	H8	C7	H9	107.957
H8	C7	H10	108.021	H8	C7	C14	111.491
H9	C7	H10	107.752	H9	C7	C14	110.627
H10	C7	C14	110.850	C11	C14	H15	107.729
H12	C11	H13	108.491	H12	C11	C14	109.593
H13	C11	C14	109.604

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

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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

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

States and conformations

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