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	hartrees
Energy at 0K	-514.650167
Energy at 298.15K	-514.658425
HF Energy	-514.650167
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3015	35.22
2	A'	3036	2985	25.48
3	A'	3011	2960	6.70
4	A'	2992	2941	24.46
5	A'	2410	2369	49.72
6	A'	1542	1515	6.50
7	A'	1525	1499	3.07
8	A'	1501	1476	3.26
9	A'	1431	1406	6.88
10	A'	1361	1338	2.18
11	A'	1263	1242	34.53
12	A'	1122	1103	8.53
13	A'	1003	986	1.19
14	A'	921	905	3.82
15	A'	800	786	6.01
16	A'	667	656	7.03
17	A'	340	335	1.65
18	A'	223	219	3.68
19	A"	3106	3054	33.81
20	A"	3069	3017	28.15
21	A"	3043	2991	0.39
22	A"	1539	1513	9.31
23	A"	1342	1319	0.02
24	A"	1254	1233	0.05
25	A"	1065	1047	2.47
26	A"	870	855	0.03
27	A"	756	744	6.91
28	A"	241	237	0.00
29	A"	128	126	15.79
30	A"	93	91	13.71

Atom	x (Å)	y (Å)	z (Å)
H1	3.166	-0.863	0.000
H2	2.638	0.589	0.893
H3	2.638	0.589	-0.893
C4	2.452	-0.027	0.000
H5	0.821	-1.178	0.890
H6	0.821	-1.178	-0.890
C7	0.996	-0.555	0.000
H8	0.116	1.231	0.901
H9	0.116	1.231	-0.901
C10	0.000	0.616	0.000
H11	-2.436	1.110	0.000
S12	-1.785	-0.108	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7848	1.7848	1.0999	2.5273	2.5273	2.1917	3.8079	3.8079	3.4944	5.9387	5.0082
H2	1.7848		1.7858	1.1007	2.5347	3.0989	2.1918	2.6030	3.1611	2.7853	5.1780	4.5663
H3	1.7848	1.7858		1.1007	3.0989	2.5347	2.1918	3.1611	2.6030	2.7853	5.1780	4.5663
C4	1.0999	1.1007	1.1007		2.1853	2.1853	1.5487	2.8018	2.8018	2.5345	5.0177	4.2377
H5	2.5273	2.5347	3.0989	2.1853		1.7798	1.1003	2.5102	3.0834	2.1646	4.0785	2.9548
H6	2.5273	3.0989	2.5347	2.1853	1.7798		1.1003	3.0834	2.5102	2.1646	4.0785	2.9548
C7	2.1917	2.1918	2.1918	1.5487	1.1003	1.1003		2.1852	2.1852	1.5372	3.8139	2.8167
H8	3.8079	2.6030	3.1611	2.8018	2.5102	3.0834	2.1852		1.8017	1.0967	2.7082	2.4936
H9	3.8079	3.1611	2.6030	2.8018	3.0834	2.5102	2.1852	1.8017		1.0967	2.7082	2.4936
C10	3.4944	2.7853	2.7853	2.5345	2.1646	2.1646	1.5372	1.0967	1.0967		2.4851	1.9267
H11	5.9387	5.1780	5.1780	5.0177	4.0785	4.0785	3.8139	2.7082	2.7082	2.4851		1.3811
S12	5.0082	4.5663	4.5663	4.2377	2.9548	2.9548	2.8167	2.4936	2.4936	1.9267	1.3811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.104	H1	C4	H3	108.104
H1	C4	C7	110.855	H2	C4	H3	108.107
H2	C4	C7	110.780	H3	C4	C7	110.780
C4	C7	H5	110.032	C4	C7	H6	110.032
C4	C7	C10	111.156	H5	C7	H6	107.259
H5	C7	C10	109.136	H6	C7	C10	109.136
C7	C10	H8	109.716	C7	C10	H9	109.716
C7	C10	S12	109.526	H8	C10	H9	108.831
H8	C10	S12	109.518	H9	C10	S12	109.518
C10	S12	H11	97.536

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

using model chemistry: B97D3/3-21G

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	0.205
2	H	0.198
3	H	0.198
4	C	-0.572
5	H	0.219
6	H	0.219
7	C	-0.405
8	H	0.233
9	H	0.233
10	C	-0.595
11	H	0.075
12	S	-0.008

	x	y	z	Total
	1.505	1.469	0.000	2.103
CHELPG
AIM
ESP

	x	y	z
x	9.294	-0.215	0.000
y	-0.215	6.430	0.000
z	0.000	0.000	5.111

<r²>	163.354
(<r²>)^1/2	12.781

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

using model chemistry: B97D3/3-21G

States and conformations

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