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	hartrees
Energy at 0K	-516.562155
Energy at 298.15K	-516.570635
HF Energy	-515.850533
Nuclear repulsion energy	163.880393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3014	22.15
2	A'	3096	2946	31.75
3	A'	3081	2932	5.45
4	A'	3075	2926	18.46
5	A'	2776	2642	1.77
6	A'	1519	1446	5.92
7	A'	1504	1431	0.44
8	A'	1495	1423	2.86
9	A'	1417	1348	2.77
10	A'	1372	1306	2.04
11	A'	1268	1206	22.67
12	A'	1146	1090	3.58
13	A'	1075	1023	0.00
14	A'	944	898	1.64
15	A'	868	826	2.22
16	A'	763	726	0.92
17	A'	357	340	0.28
18	A'	224	213	1.75
19	A"	3166	3013	38.58
20	A"	3156	3003	0.13
21	A"	3126	2975	1.00
22	A"	1514	1440	8.26
23	A"	1332	1268	0.04
24	A"	1252	1191	0.64
25	A"	1072	1020	2.81
26	A"	873	831	0.01
27	A"	756	719	2.45
28	A"	244	233	0.36
29	A"	191	182	14.00
30	A"	101	96	3.79

Atom	x (Å)	y (Å)	z (Å)
H1	3.044	-1.059	0.000
H2	2.620	0.406	0.881
H3	2.620	0.406	-0.881
C4	2.386	-0.191	0.000
H5	0.710	-1.225	0.876
H6	0.710	-1.225	-0.876
C7	0.922	-0.612	0.000
H8	0.178	1.204	0.885
H9	0.178	1.204	-0.885
C10	0.000	0.596	0.000
H11	-2.297	1.223	0.000
S12	-1.726	0.019	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7608	1.7608	1.0884	2.4983	2.4983	2.1676	3.7570	3.7570	3.4642	5.8075	4.8897
H2	1.7608		1.7615	1.0893	2.5117	3.0653	2.1661	2.5690	3.1174	2.7703	5.0613	4.4508
H3	1.7608	1.7615		1.0893	3.0653	2.5117	2.1661	3.1174	2.5690	2.7703	5.0613	4.4508
C4	1.0884	1.0893	1.0893		2.1560	2.1560	1.5231	2.7582	2.7582	2.5128	4.8921	4.1177
H5	2.4983	2.5117	3.0653	2.1560		1.7528	1.0909	2.4869	3.0476	2.1422	3.9755	2.8724
H6	2.4983	3.0653	2.5117	2.1560	1.7528		1.0909	3.0476	2.4869	2.1422	3.9755	2.8724
C7	2.1676	2.1661	2.1661	1.5231	1.0909	1.0909		2.1528	2.1528	1.5196	3.7055	2.7225
H8	3.7570	2.5690	3.1174	2.7582	2.4869	3.0476	2.1528		1.7705	1.0885	2.6283	2.4107
H9	3.7570	3.1174	2.5690	2.7582	3.0476	2.4869	2.1528	1.7705		1.0885	2.6283	2.4107
C10	3.4642	2.7703	2.7703	2.5128	2.1422	2.1422	1.5196	1.0885	1.0885		2.3810	1.8198
H11	5.8075	5.0613	5.0613	4.8921	3.9755	3.9755	3.7055	2.6283	2.6283	2.3810		1.3325
S12	4.8897	4.4508	4.4508	4.1177	2.8724	2.8724	2.7225	2.4107	2.4107	1.8198	1.3325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.913	H1	C4	H3	107.913
H1	C4	C7	111.113	H2	C4	H3	107.907
H2	C4	C7	110.928	H3	C4	C7	110.928
C4	C7	H5	110.037	C4	C7	H6	110.037
C4	C7	C10	111.348	H5	C7	H6	106.916
H5	C7	C10	109.197	H6	C7	C10	109.197
C7	C10	H8	110.164	C7	C10	H9	110.164
C7	C10	S12	108.900	H8	C10	H9	108.828
H8	C10	S12	109.385	H9	C10	S12	109.385
C10	S12	H11	96.894

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

using model chemistry: MP2/Def2TZVPP

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 C3H7SH (1-Propanethiol)

using model chemistry: MP2/Def2TZVPP

States and conformations

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