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	hartrees
Energy at 0K	-517.140086
Energy at 298.15K	-517.148542
HF Energy	-516.907127
Nuclear repulsion energy	163.024311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2997	30.94
2	A'	3073	2948	35.82
3	A'	3052	2929	10.93
4	A'	3049	2925	19.79
5	A'	2716	2606	4.73
6	A'	1523	1461	5.57
7	A'	1508	1447	0.40
8	A'	1500	1439	2.90
9	A'	1423	1366	2.37
10	A'	1383	1326	1.47
11	A'	1276	1224	25.29
12	A'	1141	1095	3.70
13	A'	1056	1013	0.02
14	A'	942	904	1.41
15	A'	855	820	2.69
16	A'	739	709	2.00
17	A'	353	339	0.40
18	A'	223	214	1.87
19	A"	3129	3002	41.68
20	A"	3115	2988	13.29
21	A"	3083	2958	1.48
22	A"	1513	1451	7.52
23	A"	1335	1281	0.03
24	A"	1255	1204	0.54
25	A"	1072	1029	2.27
26	A"	876	841	0.00
27	A"	758	727	2.82
28	A"	235	226	0.30
29	A"	183	175	13.36
30	A"	103	99	3.61

Atom	x (Å)	y (Å)	z (Å)
H1	3.059	-1.044	0.000
H2	2.636	0.421	0.881
H3	2.636	0.421	-0.881
C4	2.400	-0.177	0.000
H5	0.729	-1.221	0.876
H6	0.729	-1.221	-0.876
C7	0.936	-0.604	0.000
H8	0.167	1.207	0.885
H9	0.167	1.207	-0.885
C10	0.000	0.596	0.000
H11	-2.315	1.218	0.000
S12	-1.739	0.008	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7606	1.7606	1.0889	2.4951	2.4951	2.1681	3.7704	3.7704	3.4708	5.8309	4.9119
H2	1.7606		1.7615	1.0900	2.5160	3.0684	2.1714	2.5914	3.1356	2.7845	5.0917	4.4816
H3	1.7606	1.7615		1.0900	3.0684	2.5160	2.1714	3.1356	2.5914	2.7845	5.0917	4.4816
C4	1.0889	1.0900	1.0900		2.1563	2.1563	1.5254	2.7727	2.7727	2.5216	4.9177	4.1434
H5	2.4951	2.5160	3.0684	2.1563		1.7512	1.0910	2.4929	3.0517	2.1450	3.9983	2.8931
H6	2.4951	3.0684	2.5160	2.1563	1.7512		1.0910	3.0517	2.4929	2.1450	3.9983	2.8931
C7	2.1681	2.1714	2.1714	1.5254	1.0910	1.0910		2.1577	2.1577	1.5219	3.7270	2.7440
H8	3.7704	2.5914	3.1356	2.7727	2.4929	3.0517	2.1577		1.7693	1.0882	2.6351	2.4192
H9	3.7704	3.1356	2.5914	2.7727	3.0517	2.4929	2.1577	1.7693		1.0882	2.6351	2.4192
C10	3.4708	2.7845	2.7845	2.5216	2.1450	2.1450	1.5219	1.0882	1.0882		2.3975	1.8358
H11	5.8309	5.0917	5.0917	4.9177	3.9983	3.9983	3.7270	2.6351	2.6351	2.3975		1.3402
S12	4.9119	4.4816	4.4816	4.1434	2.8931	2.8931	2.7440	2.4192	2.4192	1.8358	1.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.809	H1	C4	H3	107.809
H1	C4	C7	110.957	H2	C4	H3	107.805
H2	C4	C7	111.153	H3	C4	C7	111.153
C4	C7	H5	109.894	C4	C7	H6	109.894
C4	C7	C10	111.688	H5	C7	H6	106.746
H5	C7	C10	109.244	H6	C7	C10	109.244
C7	C10	H8	110.415	C7	C10	H9	110.415
C7	C10	S12	109.266	H8	C10	H9	108.776
H8	C10	S12	108.969	H9	C10	S12	108.969
C10	S12	H11	96.792

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: B2PLYP/cc-pVTZ

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	H	0.107
2	H	0.095
3	H	0.095
4	C	-0.307
5	H	0.107
6	H	0.107
7	C	-0.172
8	H	0.110
9	H	0.110
10	C	-0.158
11	H	0.086
12	S	-0.178

	x	y	z
x	10.527	-0.264	0.000
y	-0.264	7.640	0.000
z	0.000	0.000	6.659

<r²>	157.762
(<r²>)^1/2	12.560

All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)