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	hartrees
Energy at 0K	-517.328646
Energy at 298.15K	-517.336928
HF Energy	-517.328646
Nuclear repulsion energy	162.455268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3003	37.55
2	A'	2988	2949	46.16
3	A'	2970	2931	14.51
4	A'	2968	2930	19.86
5	A'	2636	2602	5.18
6	A'	1480	1461	5.73
7	A'	1466	1446	0.64
8	A'	1457	1438	2.73
9	A'	1382	1364	1.90
10	A'	1340	1322	0.91
11	A'	1240	1224	27.46
12	A'	1107	1092	3.15
13	A'	1018	1005	0.04
14	A'	916	905	2.15
15	A'	823	812	2.01
16	A'	712	703	2.84
17	A'	345	341	0.39
18	A'	217	215	1.75
19	A"	3045	3005	55.36
20	A"	3030	2991	7.95
21	A"	2999	2960	1.62
22	A"	1470	1451	7.62
23	A"	1298	1281	0.07
24	A"	1218	1202	0.62
25	A"	1043	1030	2.40
26	A"	853	842	0.02
27	A"	737	727	3.04
28	A"	219	216	0.18
29	A"	159	157	10.23
30	A"	93	92	4.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.069	-1.062	0.000
H2	2.648	0.411	0.885
H3	2.648	0.411	-0.885
C4	2.409	-0.190	0.000
H5	0.726	-1.235	0.880
H6	0.726	-1.235	-0.880
C7	0.937	-0.614	0.000
H8	0.174	1.209	0.889
H9	0.174	1.209	-0.889
C10	0.000	0.595	0.000
H11	-2.319	1.236	0.000
S12	-1.745	0.019	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7695	1.7695	1.0946	2.5088	2.5088	2.1794	3.7859	3.7859	3.4882	5.8580	4.9342
H2	1.7695		1.7701	1.0959	2.5297	3.0843	2.1818	2.5992	3.1467	2.7977	5.1118	4.4979
H3	1.7695	1.7701		1.0959	3.0843	2.5297	2.1818	3.1467	2.5992	2.7977	5.1118	4.4979
C4	1.0946	1.0959	1.0959		2.1671	2.1671	1.5318	2.7821	2.7821	2.5332	4.9378	4.1588
H5	2.5088	2.5297	3.0843	2.1671		1.7590	1.0970	2.5056	3.0666	2.1559	4.0186	2.9070
H6	2.5088	3.0843	2.5297	2.1671	1.7590		1.0970	3.0666	2.5056	2.1559	4.0186	2.9070
C7	2.1794	2.1818	2.1818	1.5318	1.0970	1.0970		2.1668	2.1668	1.5291	3.7444	2.7552
H8	3.7859	2.5992	3.1467	2.7821	2.5056	3.0666	2.1668		1.7772	1.0943	2.6468	2.4268
H9	3.7859	3.1467	2.5992	2.7821	3.0666	2.5056	2.1668	1.7772		1.0943	2.6468	2.4268
C10	3.4882	2.7977	2.7977	2.5332	2.1559	2.1559	1.5291	1.0943	1.0943		2.4059	1.8375
H11	5.8580	5.1118	5.1118	4.9378	4.0186	4.0186	3.7444	2.6468	2.6468	2.4059		1.3456
S12	4.9342	4.4979	4.4979	4.1588	2.9070	2.9070	2.7552	2.4268	2.4268	1.8375	1.3456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.730	H1	C4	H3	107.730
H1	C4	C7	111.167	H2	C4	H3	107.721
H2	C4	C7	111.162	H3	C4	C7	111.162
C4	C7	H5	109.899	C4	C7	H6	109.899
C4	C7	C10	111.879	H5	C7	H6	106.553
H5	C7	C10	109.232	H6	C7	C10	109.232
C7	C10	H8	110.200	C7	C10	H9	110.200
C7	C10	S12	109.738	H8	C10	H9	108.478
H8	C10	S12	109.097	H9	C10	S12	109.097
C10	S12	H11	97.396

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.118
2	H	0.131
3	H	0.131
4	C	-0.422
5	H	0.142
6	H	0.142
7	C	-0.044
8	H	0.154
9	H	0.154
10	C	-0.276
11	H	0.148
12	S	-0.380

	x	y	z	Total
	1.394	0.929	0.000	1.675
CHELPG
AIM
ESP

	x	y	z
x	11.581	-0.226	0.000
y	-0.226	8.333	0.000
z	0.000	0.000	8.053

<r²>	158.690
(<r²>)^1/2	12.597

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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