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	hartrees
Energy at 0K	-517.318931
Energy at 298.15K	-517.327213
HF Energy	-517.318931
Nuclear repulsion energy	161.899728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3008	39.50
2	A'	3000	2957	49.49
3	A'	2982	2939	10.21
4	A'	2976	2934	24.73
5	A'	2618	2581	12.88
6	A'	1484	1462	5.60
7	A'	1469	1448	0.57
8	A'	1461	1440	2.37
9	A'	1387	1367	2.65
10	A'	1349	1329	2.17
11	A'	1248	1230	34.44
12	A'	1110	1094	4.18
13	A'	1019	1005	0.04
14	A'	918	905	2.01
15	A'	822	810	3.20
16	A'	706	695	3.18
17	A'	345	340	0.67
18	A'	218	215	2.31
19	A"	3058	3014	59.46
20	A"	3042	2998	14.73
21	A"	3012	2969	0.85
22	A"	1473	1452	8.38
23	A"	1305	1286	0.05
24	A"	1223	1205	0.64
25	A"	1046	1031	2.93
26	A"	858	845	0.00
27	A"	745	734	3.14
28	A"	224	221	0.19
29	A"	151	149	14.38
30	A"	93	92	5.46

Atom	x (Å)	y (Å)	z (Å)
H1	3.087	-1.028	0.000
H2	2.650	0.442	0.886
H3	2.650	0.442	-0.886
C4	2.417	-0.161	0.000
H5	0.747	-1.224	0.881
H6	0.747	-1.224	-0.881
C7	0.950	-0.601	0.000
H8	0.165	1.212	0.890
H9	0.165	1.212	-0.890
C10	0.000	0.596	0.000
H11	-2.334	1.220	0.000
S12	-1.755	-0.004	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7716	1.7716	1.0958	2.5082	2.5082	2.1796	3.7881	3.7881	3.4885	5.8691	4.9493
H2	1.7716		1.7723	1.0970	2.5294	3.0855	2.1829	2.6015	3.1501	2.7987	5.1221	4.5154
H3	1.7716	1.7723		1.0970	3.0855	2.5294	2.1829	3.1501	2.6015	2.7987	5.1221	4.5154
C4	1.0958	1.0970	1.0970		2.1670	2.1670	1.5322	2.7839	2.7839	2.5332	4.9484	4.1753
H5	2.5082	2.5294	3.0855	2.1670		1.7619	1.0977	2.5045	3.0674	2.1556	4.0301	2.9196
H6	2.5082	3.0855	2.5294	2.1670	1.7619		1.0977	3.0674	2.5045	2.1556	4.0301	2.9196
C7	2.1796	2.1829	2.1829	1.5322	1.0977	1.0977		2.1669	2.1669	1.5283	3.7552	2.7699
H8	3.7881	2.6015	3.1501	2.7839	2.5045	3.0674	2.1669		1.7802	1.0950	2.6534	2.4408
H9	3.7881	3.1501	2.6015	2.7839	3.0674	2.5045	2.1669	1.7802		1.0950	2.6534	2.4408
C10	3.4885	2.7987	2.7987	2.5332	2.1556	2.1556	1.5283	1.0950	1.0950		2.4163	1.8547
H11	5.8691	5.1221	5.1221	4.9484	4.0301	4.0301	3.7552	2.6534	2.6534	2.4163		1.3537
S12	4.9493	4.5154	4.5154	4.1753	2.9196	2.9196	2.7699	2.4408	2.4408	1.8547	1.3537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.790	H1	C4	H3	107.790
H1	C4	C7	110.984	H2	C4	H3	107.769
H2	C4	C7	111.174	H3	C4	C7	111.174
C4	C7	H5	109.873	C4	C7	H6	109.873
C4	C7	C10	111.730	H5	C7	H6	106.744
H5	C7	C10	109.244	H6	C7	C10	109.244
C7	C10	H8	110.299	C7	C10	H9	110.299
C7	C10	S12	109.550	H8	C10	H9	108.764
H8	C10	S12	108.949	H9	C10	S12	108.949
C10	S12	H11	96.472

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

using model chemistry: B97D3/TZVP

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	0.124
2	H	0.105
3	H	0.105
4	C	-0.338
5	H	0.114
6	H	0.114
7	C	-0.190
8	H	0.131
9	H	0.131
10	C	-0.251
11	H	0.082
12	S	-0.128

	x	y	z	Total
	1.303	1.093	0.000	1.701
CHELPG
AIM
ESP

	x	y	z
x	10.683	-0.205	0.000
y	-0.205	7.622	0.000
z	0.000	0.000	6.622

<r²>	159.557
(<r²>)^1/2	12.632

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

using model chemistry: B97D3/TZVP

States and conformations

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