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	hartrees
Energy at 0K	-517.351225
Energy at 298.15K	-517.359697
HF Energy	-517.351225
Nuclear repulsion energy	163.258511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2991	30.95
2	A'	3080	2945	33.11
3	A'	3057	2922	11.85
4	A'	3047	2913	24.23
5	A'	2805	2682	5.12
6	A'	1504	1438	6.91
7	A'	1492	1426	0.93
8	A'	1483	1418	3.10
9	A'	1419	1356	2.74
10	A'	1385	1324	3.08
11	A'	1276	1220	21.30
12	A'	1144	1094	4.28
13	A'	1061	1014	0.01
14	A'	948	907	1.23
15	A'	872	833	3.43
16	A'	750	717	1.83
17	A'	358	342	0.45
18	A'	229	219	1.98
19	A"	3137	2999	32.44
20	A"	3118	2981	24.02
21	A"	3090	2954	0.89
22	A"	1510	1443	8.45
23	A"	1332	1274	0.02
24	A"	1250	1195	0.45
25	A"	1071	1023	2.33
26	A"	869	831	0.00
27	A"	741	709	3.35
28	A"	239	229	0.38
29	A"	191	182	14.89
30	A"	95	91	3.60

Atom	x (Å)	y (Å)	z (Å)
H1	3.056	-1.063	0.000
H2	2.636	0.404	0.882
H3	2.636	0.404	-0.882
C4	2.399	-0.193	0.000
H5	0.724	-1.230	0.876
H6	0.724	-1.230	-0.876
C7	0.933	-0.613	0.000
H8	0.175	1.201	0.885
H9	0.175	1.201	-0.885
C10	0.000	0.590	0.000
H11	-2.318	1.233	0.000
S12	-1.738	0.024	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7620	1.7620	1.0897	2.4966	2.4966	2.1702	3.7694	3.7694	3.4747	5.8441	4.9154
H2	1.7620		1.7635	1.0911	2.5149	3.0684	2.1705	2.5868	3.1323	2.7858	5.0999	4.4778
H3	1.7620	1.7635		1.0911	3.0684	2.5149	2.1705	3.1323	2.5868	2.7858	5.0999	4.4778
C4	1.0897	1.0911	1.0911		2.1556	2.1556	1.5246	2.7700	2.7700	2.5238	4.9281	4.1423
H5	2.4966	2.5149	3.0684	2.1556		1.7522	1.0919	2.4930	3.0520	2.1466	4.0115	2.8986
H6	2.4966	3.0684	2.5149	2.1556	1.7522		1.0919	3.0520	2.4930	2.1466	4.0115	2.8986
C7	2.1702	2.1705	2.1705	1.5246	1.0919	1.0919		2.1561	2.1561	1.5229	3.7388	2.7457
H8	3.7694	2.5868	3.1323	2.7700	2.4930	3.0520	2.1561		1.7690	1.0891	2.6459	2.4142
H9	3.7694	3.1323	2.5868	2.7700	3.0520	2.4930	2.1561	1.7690		1.0891	2.6459	2.4142
C10	3.4747	2.7858	2.7858	2.5238	2.1466	2.1466	1.5229	1.0891	1.0891		2.4056	1.8278
H11	5.8441	5.0999	5.0999	4.9281	4.0115	4.0115	3.7388	2.6459	2.6459	2.4056		1.3413
S12	4.9154	4.4778	4.4778	4.1423	2.8986	2.8986	2.7457	2.4142	2.4142	1.8278	1.3413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.793	H1	C4	H3	107.793
H1	C4	C7	111.127	H2	C4	H3	107.828
H2	C4	C7	111.072	H3	C4	C7	111.072
C4	C7	H5	109.839	C4	C7	H6	109.839
C4	C7	C10	111.816	H5	C7	H6	106.712
H5	C7	C10	109.250	H6	C7	C10	109.250
C7	C10	H8	110.163	C7	C10	H9	110.163
C7	C10	S12	109.722	H8	C10	H9	108.605
H8	C10	S12	109.079	H9	C10	S12	109.079
C10	S12	H11	97.584

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

using model chemistry: wB97X-D/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	0.097
2	H	0.087
3	H	0.087
4	C	-0.276
5	H	0.102
6	H	0.102
7	C	-0.165
8	H	0.107
9	H	0.107
10	C	-0.167
11	H	0.098
12	S	-0.177

	x	y	z	Total
	1.337	1.024	0.000	1.684
CHELPG
AIM
ESP

	x	y	z
x	10.454	-0.261	0.000
y	-0.261	7.653	0.000
z	0.000	0.000	6.680

<r²>	157.038
(<r²>)^1/2	12.531

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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