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	hartrees
Energy at 0K	-514.631216
Energy at 298.15K	-514.639603
Nuclear repulsion energy	160.552750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3009	25.54
2	A'	3098	2978	19.91
3	A'	3071	2951	5.80
4	A'	3053	2935	19.09
5	A'	2476	2380	38.00
6	A'	1563	1502	9.09
7	A'	1548	1488	4.51
8	A'	1524	1465	4.23
9	A'	1456	1399	10.92
10	A'	1389	1335	3.31
11	A'	1294	1243	27.68
12	A'	1149	1104	10.57
13	A'	1040	1000	1.01
14	A'	944	908	4.00
15	A'	827	795	6.89
16	A'	703	676	5.36
17	A'	351	337	1.39
18	A'	226	217	3.74
19	A"	3167	3044	21.14
20	A"	3131	3010	23.15
21	A"	3104	2984	0.09
22	A"	1560	1500	11.55
23	A"	1365	1312	0.01
24	A"	1277	1227	0.04
25	A"	1089	1047	2.67
26	A"	886	851	0.07
27	A"	769	740	8.05
28	A"	243	234	0.02
29	A"	146	140	22.76
30	A"	103	99	10.59

Atom	x (Å)	y (Å)	z (Å)
H1	3.140	-0.894	0.000
H2	2.633	0.558	0.889
H3	2.633	0.558	-0.889
C4	2.436	-0.053	0.000
H5	0.803	-1.184	0.886
H6	0.803	-1.184	-0.886
C7	0.982	-0.562	0.000
H8	0.125	1.224	0.897
H9	0.125	1.224	-0.897
C10	0.000	0.611	0.000
H11	-2.421	1.124	0.000
S12	-1.772	-0.088	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7766	1.7766	1.0961	2.5157	2.5157	2.1827	3.7920	3.7920	3.4817	5.9157	4.9771
H2	1.7766		1.7784	1.0968	2.5263	3.0875	2.1838	2.5948	3.1499	2.7792	5.1627	4.5394
H3	1.7766	1.7784		1.0968	3.0875	2.5263	2.1838	3.1499	2.5948	2.7792	5.1627	4.5394
C4	1.0961	1.0968	1.0968		2.1750	2.1750	1.5403	2.7890	2.7890	2.5251	4.9982	4.2081
H5	2.5157	2.5263	3.0875	2.1750		1.7716	1.0971	2.5015	3.0716	2.1566	4.0627	2.9351
H6	2.5157	3.0875	2.5263	2.1750	1.7716		1.0971	3.0716	2.5015	2.1566	4.0627	2.9351
C7	2.1827	2.1838	2.1838	1.5403	1.0971	1.0971		2.1747	2.1747	1.5300	3.7983	2.7946
H8	3.7920	2.5948	3.1499	2.7890	2.5015	3.0716	2.1747		1.7933	1.0933	2.7013	2.4742
H9	3.7920	3.1499	2.5948	2.7890	3.0716	2.5015	2.1747	1.7933		1.0933	2.7013	2.4742
C10	3.4817	2.7792	2.7792	2.5251	2.1566	2.1566	1.5300	1.0933	1.0933		2.4751	1.9047
H11	5.9157	5.1627	5.1627	4.9982	4.0627	4.0627	3.7983	2.7013	2.7013	2.4751		1.3748
S12	4.9771	4.5394	4.5394	4.2081	2.9351	2.9351	2.7946	2.4742	2.4742	1.9047	1.3748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.216	H1	C4	H3	108.216
H1	C4	C7	110.634	H2	C4	H3	108.329
H2	C4	C7	110.678	H3	C4	C7	110.678
C4	C7	H5	109.972	C4	C7	H6	109.972
C4	C7	C10	110.656	H5	C7	H6	107.695
H5	C7	C10	109.244	H6	C7	C10	109.244
C7	C10	H8	110.891	C7	C10	H9	110.891
C7	C10	S12	108.411	H8	C10	H9	110.204
H8	C10	S12	108.172	H9	C10	S12	108.172
C10	S12	H11	96.669

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

using model chemistry: B3PW91/3-21G

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	0.220
2	H	0.212
3	H	0.212
4	C	-0.613
5	H	0.236
6	H	0.236
7	C	-0.439
8	H	0.250
9	H	0.250
10	C	-0.648
11	H	0.084
12	S	-0.001

	x	y	z	Total
	1.501	1.517	0.000	2.134
CHELPG
AIM
ESP

<r²>	161.558
(<r²>)^1/2	12.711

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

using model chemistry: B3PW91/3-21G

States and conformations

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