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	hartrees
Energy at 0K	-517.164804
Energy at 298.15K	-517.173002
Nuclear repulsion energy	158.390028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3019	42.71
2	A'	3006	2983	31.58
3	A'	2971	2948	14.94
4	A'	2965	2942	29.45
5	A'	2402	2384	64.95
6	A'	1517	1506	5.00
7	A'	1504	1492	2.08
8	A'	1487	1476	2.40
9	A'	1419	1409	2.84
10	A'	1356	1345	1.40
11	A'	1255	1246	43.18
12	A'	1113	1105	5.77
13	A'	1011	1003	0.99
14	A'	910	904	4.18
15	A'	783	777	4.79
16	A'	651	646	7.21
17	A'	332	329	1.53
18	A'	215	214	3.79
19	A"	3071	3047	42.83
20	A"	3036	3013	39.50
21	A"	3002	2979	1.96
22	A"	1507	1495	7.57
23	A"	1311	1301	0.00
24	A"	1236	1227	0.10
25	A"	1047	1039	2.36
26	A"	868	861	0.00
27	A"	757	751	5.45
28	A"	231	229	0.02
29	A"	135	134	16.13
30	A"	94	93	10.52

Atom	x (Å)	y (Å)	z (Å)
H1	3.182	-0.885	0.000
H2	2.684	0.577	0.893
H3	2.684	0.577	-0.893
C4	2.475	-0.039	0.000
H5	0.836	-1.184	0.887
H6	0.836	-1.184	-0.887
C7	1.009	-0.548	0.000
H8	0.109	1.241	0.899
H9	0.109	1.241	-0.899
C10	0.000	0.616	0.000
H11	-2.466	1.123	0.000
S12	-1.805	-0.105	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7837	1.7837	1.1032	2.5265	2.5265	2.1993	3.8441	3.8441	3.5184	5.9945	5.0480
H2	1.7837		1.7854	1.1044	2.5530	3.1123	2.2068	2.6602	3.2073	2.8293	5.2554	4.6278
H3	1.7837	1.7854		1.1044	3.1123	2.5530	2.2068	3.2073	2.6602	2.8293	5.2554	4.6278
C4	1.1032	1.1044	1.1044		2.1875	2.1875	1.5518	2.8363	2.8363	2.5597	5.0752	4.2802
H5	2.5265	2.5530	3.1123	2.1875		1.7746	1.1051	2.5318	3.0985	2.1735	4.1243	2.9875
H6	2.5265	3.1123	2.5530	2.1875	1.7746		1.1051	3.0985	2.5318	2.1735	4.1243	2.9875
C7	2.1993	2.2068	2.2068	1.5518	1.1051	1.1051		2.1958	2.1958	1.5405	3.8559	2.8487
H8	3.8441	2.6602	3.2073	2.8363	2.5318	3.0985	2.1958		1.7982	1.1007	2.7293	2.5063
H9	3.8441	3.2073	2.6602	2.8363	3.0985	2.5318	2.1958	1.7982		1.1007	2.7293	2.5063
C10	3.5184	2.8293	2.8293	2.5597	2.1735	2.1735	1.5405	1.1007	1.1007		2.5174	1.9434
H11	5.9945	5.2554	5.2554	5.0752	4.1243	4.1243	3.8559	2.7293	2.7293	2.5174		1.3945
S12	5.0480	4.6278	4.6278	4.2802	2.9875	2.9875	2.8487	2.5063	2.5063	1.9434	1.3945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.800	H1	C4	H3	107.800
H1	C4	C7	110.721	H2	C4	H3	107.862
H2	C4	C7	111.252	H3	C4	C7	111.252
C4	C7	H5	109.693	C4	C7	H6	109.693
C4	C7	C10	111.743	H5	C7	H6	106.823
H5	C7	C10	109.381	H6	C7	C10	109.381
C7	C10	H8	111.395	C7	C10	H9	111.395
C7	C10	S12	109.164	H8	C10	H9	109.545
H8	C10	S12	107.596	H9	C10	S12	107.596
C10	S12	H11	96.525

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

using model chemistry: BLYP/6-31G

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	0.128
2	H	0.123
3	H	0.123
4	C	-0.369
5	H	0.134
6	H	0.134
7	C	-0.195
8	H	0.154
9	H	0.154
10	C	-0.406
11	H	0.038
12	S	-0.016

	x	y	z	Total
	1.529	1.450	0.000	2.107
CHELPG
AIM
ESP

<r²>	166.296
(<r²>)^1/2	12.896

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

using model chemistry: BLYP/6-31G

States and conformations

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