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	hartrees
Energy at 0K	-517.285203
Energy at 298.15K	-517.293736
HF Energy	-517.285203
Nuclear repulsion energy	162.691956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2994	33.42
2	A'	3085	2939	36.31
3	A'	3065	2919	12.84
4	A'	3053	2909	30.36
5	A'	2829	2695	15.43
6	A'	1510	1438	7.55
7	A'	1499	1428	2.03
8	A'	1491	1421	3.00
9	A'	1426	1359	2.98
10	A'	1392	1326	8.65
11	A'	1289	1228	29.58
12	A'	1148	1094	5.90
13	A'	1065	1015	0.01
14	A'	953	908	1.27
15	A'	876	835	4.99
16	A'	752	717	1.88
17	A'	361	344	0.64
18	A'	231	220	2.69
19	A"	3148	2999	35.29
20	A"	3131	2983	24.88
21	A"	3105	2958	0.96
22	A"	1514	1442	10.67
23	A"	1334	1271	0.03
24	A"	1253	1194	0.79
25	A"	1080	1029	2.86
26	A"	875	834	0.00
27	A"	748	712	3.32
28	A"	244	232	0.90
29	A"	211	201	19.70
30	A"	103	98	3.17

Atom	x (Å)	y (Å)	z (Å)
H1	3.066	-1.070	0.000
H2	2.647	0.402	0.885
H3	2.647	0.402	-0.885
C4	2.407	-0.197	0.000
H5	0.729	-1.237	0.880
H6	0.729	-1.237	-0.880
C7	0.937	-0.618	0.000
H8	0.181	1.203	0.888
H9	0.181	1.203	-0.888
C10	0.000	0.590	0.000
H11	-2.321	1.241	0.000
S12	-1.745	0.028	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7681	1.7681	1.0939	2.5035	2.5035	2.1771	3.7790	3.7790	3.4868	5.8623	4.9353
H2	1.7681		1.7705	1.0953	2.5234	3.0795	2.1789	2.5929	3.1410	2.7973	5.1155	4.4961
H3	1.7681	1.7705		1.0953	3.0795	2.5234	2.1789	3.1410	2.5929	2.7973	5.1155	4.4961
C4	1.0939	1.0953	1.0953		2.1622	2.1622	1.5296	2.7758	2.7758	2.5327	4.9423	4.1587
H5	2.5035	2.5234	3.0795	2.1622		1.7597	1.0962	2.5010	3.0625	2.1549	4.0272	2.9146
H6	2.5035	3.0795	2.5234	2.1622	1.7597		1.0962	3.0625	2.5010	2.1549	4.0272	2.9146
C7	2.1771	2.1789	2.1789	1.5296	1.0962	1.0962		2.1618	2.1618	1.5282	3.7509	2.7586
H8	3.7790	2.5929	3.1410	2.7758	2.5010	3.0625	2.1618		1.7751	1.0938	2.6549	2.4245
H9	3.7790	3.1410	2.5929	2.7758	3.0625	2.5010	2.1618	1.7751		1.0938	2.6549	2.4245
C10	3.4868	2.7973	2.7973	2.5327	2.1549	2.1549	1.5282	1.0938	1.0938		2.4108	1.8335
H11	5.8623	5.1155	5.1155	4.9423	4.0272	4.0272	3.7509	2.6549	2.6549	2.4108		1.3432
S12	4.9353	4.4961	4.4961	4.1587	2.9146	2.9146	2.7586	2.4245	2.4245	1.8335	1.3432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.738	H1	C4	H3	107.738
H1	C4	C7	111.080	H2	C4	H3	107.849
H2	C4	C7	111.138	H3	C4	C7	111.138
C4	C7	H5	109.762	C4	C7	H6	109.762
C4	C7	C10	111.842	H5	C7	H6	106.769
H5	C7	C10	109.286	H6	C7	C10	109.286
C7	C10	H8	109.973	C7	C10	H9	109.973
C7	C10	S12	109.960	H8	C10	H9	108.477
H8	C10	S12	109.215	H9	C10	S12	109.215
C10	S12	H11	97.537

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.165
2	H	0.156
3	H	0.156
4	C	-0.553
5	H	0.169
6	H	0.169
7	C	-0.160
8	H	0.185
9	H	0.185
10	C	-0.455
11	H	0.066
12	S	-0.083

	x	y	z
x	9.905	-0.156	0.000
y	-0.156	7.333	0.000
z	0.000	0.000	7.166

<r²>	158.208
(<r²>)^1/2	12.578

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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