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	hartrees
Energy at 0K	-517.300836
Energy at 298.15K	-517.309418
Nuclear repulsion energy	169.811756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3011	19.32
2	A'	3144	2982	56.59
3	A'	3095	2935	4.22
4	A'	3071	2912	31.16
5	A'	2715	2575	18.90
6	A'	1537	1458	6.57
7	A'	1530	1451	12.92
8	A'	1449	1374	4.57
9	A'	1326	1257	14.23
10	A'	1210	1148	2.81
11	A'	1132	1074	28.59
12	A'	921	873	1.99
13	A'	880	835	10.64
14	A'	633	600	6.19
15	A'	407	386	0.65
16	A'	340	323	0.29
17	A'	274	260	0.13
18	A"	3173	3009	13.81
19	A"	3137	2975	0.00
20	A"	3067	2908	16.81
21	A"	1520	1441	3.69
22	A"	1515	1437	0.47
23	A"	1432	1358	8.12
24	A"	1354	1284	0.76
25	A"	1161	1101	1.30
26	A"	972	922	0.00
27	A"	946	897	2.14
28	A"	329	312	3.75
29	A"	249	236	0.10
30	A"	204	193	20.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
S2	-0.978	-0.991	0.000
H3	-0.781	1.332	0.000
H4	0.078	-1.828	0.000
C5	0.835	0.708	1.266
C6	0.835	0.708	-1.266
H7	1.607	-0.067	1.313
H8	1.607	-0.067	-1.313
H9	1.340	1.681	1.280
H10	0.217	0.625	2.162
H11	0.217	0.625	-2.162
H12	1.340	1.681	-1.280

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8374	1.0957	2.3938	1.5233	1.5233	2.1695	2.1695	2.1633	2.1739	2.1739	2.1633
S2	1.8374		2.3322	1.3472	2.7889	2.7889	3.0433	3.0433	3.7617	2.9524	2.9524	3.7617
H3	1.0957	2.3322		3.2755	2.1459	2.1459	3.0641	3.0641	2.5015	2.4842	2.4842	2.5015
H4	2.3938	1.3472	3.2755		2.9342	2.9342	2.6768	2.6768	3.9428	3.2734	3.2734	3.9428
C5	1.5233	2.7889	2.1459	2.9342		2.5316	1.0953	2.8015	1.0960	1.0921	3.4843	2.7714
C6	1.5233	2.7889	2.1459	2.9342	2.5316		2.8015	1.0953	2.7714	3.4843	1.0921	1.0960
H7	2.1695	3.0433	3.0641	2.6768	1.0953	2.8015		2.6262	1.7689	1.7704	3.8067	3.1386
H8	2.1695	3.0433	3.0641	2.6768	2.8015	1.0953	2.6262		3.1386	3.8067	1.7704	1.7689
H9	2.1633	3.7617	2.5015	3.9428	1.0960	2.7714	1.7689	3.1386		1.7760	3.7712	2.5594
H10	2.1739	2.9524	2.4842	3.2734	1.0921	3.4843	1.7704	3.8067	1.7760		4.3244	3.7712
H11	2.1739	2.9524	2.4842	3.2734	3.4843	1.0921	3.8067	1.7704	3.7712	4.3244		1.7760
H12	2.1633	3.7617	2.5015	3.9428	2.7714	1.0960	3.1386	1.7689	2.5594	3.7712	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.254	C1	C5	H7	110.824
C1	C5	H9	110.295	C1	C5	H10	111.373
C1	C6	H8	110.824	C1	C6	H11	111.373
C1	C6	H12	110.295	S2	C1	H3	102.370
S2	C1	C5	111.826	S2	C1	C6	111.826
H3	C1	C5	108.943	H3	C1	C6	108.943
C5	C1	C6	112.393	H7	C5	H9	107.653
H7	C5	H10	108.063	H8	C6	H11	108.063
H8	C6	H12	107.653	H9	C5	H10	108.513
H11	C6	H12	108.513

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

using model chemistry: mPW1PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.307
2	S	-0.085
3	H	0.207
4	H	0.104
5	C	-0.500
6	C	-0.500
7	H	0.172
8	H	0.172
9	H	0.175
10	H	0.194
11	H	0.194
12	H	0.175

	x	y	z	Total
	1.626	0.953	0.000	1.885
CHELPG
AIM
ESP

<r²>	125.053
(<r²>)^1/2	11.183

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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