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	hartrees
Energy at 0K	-517.333178
Energy at 298.15K	-517.341452
HF Energy	-517.333178
Nuclear repulsion energy	162.287235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3006	38.48
2	A'	2997	2955	48.83
3	A'	2979	2937	11.52
4	A'	2975	2934	22.41
5	A'	2631	2594	7.91
6	A'	1481	1460	4.66
7	A'	1466	1445	0.53
8	A'	1457	1437	2.56
9	A'	1383	1364	1.93
10	A'	1342	1323	0.94
11	A'	1240	1222	27.44
12	A'	1108	1092	3.30
13	A'	1020	1005	0.06
14	A'	916	903	2.07
15	A'	821	809	2.35
16	A'	707	697	3.00
17	A'	344	339	0.48
18	A'	216	213	1.89
19	A"	3053	3010	61.06
20	A"	3038	2995	9.91
21	A"	3007	2965	1.33
22	A"	1470	1449	6.92
23	A"	1301	1283	0.03
24	A"	1220	1203	0.53
25	A"	1043	1029	2.27
26	A"	854	842	0.00
27	A"	739	728	3.29
28	A"	221	218	0.15
29	A"	151	149	11.03
30	A"	93	92	4.71

Atom	x (Å)	y (Å)	z (Å)
H1	3.076	-1.046	0.000
H2	2.647	0.426	0.885
H3	2.647	0.426	-0.885
C4	2.412	-0.176	0.000
H5	0.735	-1.228	0.879
H6	0.735	-1.228	-0.879
C7	0.943	-0.607	0.000
H8	0.168	1.211	0.889
H9	0.168	1.211	-0.889
C10	0.000	0.596	0.000
H11	-2.326	1.226	0.000
S12	-1.749	0.008	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7699	1.7699	1.0946	2.5078	2.5078	2.1785	3.7869	3.7869	3.4869	5.8607	4.9385
H2	1.7699		1.7699	1.0958	2.5284	3.0831	2.1806	2.6004	3.1476	2.7964	5.1144	4.5034
H3	1.7699	1.7699		1.0958	3.0831	2.5284	2.1806	3.1476	2.6004	2.7964	5.1144	4.5034
C4	1.0946	1.0958	1.0958		2.1662	2.1662	1.5310	2.7834	2.7834	2.5322	4.9410	4.1643
H5	2.5078	2.5284	3.0831	2.1662		1.7586	1.0966	2.5042	3.0654	2.1540	4.0206	2.9099
H6	2.5078	3.0831	2.5284	2.1662	1.7586		1.0966	3.0654	2.5042	2.1540	4.0206	2.9099
C7	2.1785	2.1806	2.1806	1.5310	1.0966	1.0966		2.1665	2.1665	1.5278	3.7474	2.7603
H8	3.7869	2.6004	3.1476	2.7834	2.5042	3.0654	2.1665		1.7772	1.0939	2.6479	2.4314
H9	3.7869	3.1476	2.6004	2.7834	3.0654	2.5042	2.1665	1.7772		1.0939	2.6479	2.4314
C10	3.4869	2.7964	2.7964	2.5322	2.1540	2.1540	1.5278	1.0939	1.0939		2.4100	1.8447
H11	5.8607	5.1144	5.1144	4.9410	4.0206	4.0206	3.7474	2.6479	2.6479	2.4100		1.3483
S12	4.9385	4.5034	4.5034	4.1643	2.9099	2.9099	2.7603	2.4314	2.4314	1.8447	1.3483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.759	H1	C4	H3	107.759
H1	C4	C7	111.164	H2	C4	H3	107.723
H2	C4	C7	111.135	H3	C4	C7	111.135
C4	C7	H5	109.900	C4	C7	H6	109.900
C4	C7	C10	111.950	H5	C7	H6	106.553
H5	C7	C10	109.193	H6	C7	C10	109.193
C7	C10	H8	110.161	C7	C10	H9	110.161
C7	C10	S12	109.780	H8	C10	H9	108.427
H8	C10	S12	109.141	H9	C10	S12	109.141
C10	S12	H11	97.289

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

using model chemistry: B97D3/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	0.089
2	H	0.081
3	H	0.081
4	C	-0.265
5	H	0.086
6	H	0.086
7	C	-0.120
8	H	0.093
9	H	0.093
10	C	-0.130
11	H	0.072
12	S	-0.165

	x	y	z	Total
	1.332	0.966	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	10.987	-0.293	0.000
y	-0.293	7.888	0.000
z	0.000	0.000	6.847

<r²>	158.834
(<r²>)^1/2	12.603

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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