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	hartrees
Energy at 0K	-517.355660
Energy at 298.15K	-517.363957
HF Energy	-517.355660
Nuclear repulsion energy	162.463808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3000	34.52
2	A'	3052	2945	38.87
3	A'	3036	2929	8.77
4	A'	3031	2925	24.51
5	A'	2699	2605	7.89
6	A'	1520	1467	2.41
7	A'	1504	1451	0.30
8	A'	1494	1441	3.18
9	A'	1415	1366	0.81
10	A'	1369	1321	1.21
11	A'	1259	1215	37.49
12	A'	1130	1090	3.57
13	A'	1043	1007	0.03
14	A'	927	894	1.86
15	A'	837	808	2.44
16	A'	728	702	3.11
17	A'	341	329	0.54
18	A'	208	201	2.15
19	A"	3114	3005	53.83
20	A"	3100	2991	9.47
21	A"	3069	2961	1.27
22	A"	1510	1457	5.56
23	A"	1325	1279	0.02
24	A"	1245	1201	0.39
25	A"	1056	1019	2.13
26	A"	860	829	0.00
27	A"	742	716	2.91
28	A"	229	221	0.22
29	A"	150	145	12.27
30	A"	97	94	7.02

Atom	x (Å)	y (Å)	z (Å)
H1	3.065	-1.064	0.000
H2	2.649	0.411	0.885
H3	2.649	0.411	-0.885
C4	2.409	-0.189	0.000
H5	0.726	-1.232	0.880
H6	0.726	-1.232	-0.880
C7	0.936	-0.612	0.000
H8	0.166	1.212	0.889
H9	0.166	1.212	-0.889
C10	0.000	0.598	0.000
H11	-2.316	1.232	0.000
S12	-1.744	0.017	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7698	1.7698	1.0944	2.5047	2.5047	2.1768	3.7917	3.7917	3.4868	5.8501	4.9287
H2	1.7698		1.7704	1.0957	2.5292	3.0841	2.1829	2.6089	3.1552	2.7992	5.1092	4.4981
H3	1.7698	1.7704		1.0957	3.0841	2.5292	2.1829	3.1552	2.6089	2.7992	5.1092	4.4981
C4	1.0944	1.0957	1.0957		2.1665	2.1665	1.5325	2.7895	2.7895	2.5337	4.9330	4.1572
H5	2.5047	2.5292	3.0841	2.1665		1.7595	1.0964	2.5080	3.0691	2.1565	4.0122	2.9040
H6	2.5047	3.0841	2.5292	2.1665	1.7595		1.0964	3.0691	2.5080	2.1565	4.0122	2.9040
C7	2.1768	2.1829	2.1829	1.5325	1.0964	1.0964		2.1709	2.1709	1.5299	3.7380	2.7522
H8	3.7917	2.6089	3.1552	2.7895	2.5080	3.0691	2.1709		1.7784	1.0936	2.6363	2.4224
H9	3.7917	3.1552	2.6089	2.7895	3.0691	2.5080	2.1709	1.7784		1.0936	2.6363	2.4224
C10	3.4868	2.7992	2.7992	2.5337	2.1565	2.1565	1.5299	1.0936	1.0936		2.4008	1.8379
H11	5.8501	5.1092	5.1092	4.9330	4.0122	4.0122	3.7380	2.6363	2.6363	2.4008		1.3432
S12	4.9287	4.4981	4.4981	4.1572	2.9040	2.9040	2.7522	2.4224	2.4224	1.8379	1.3432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.815	H1	C4	H3	107.815
H1	C4	C7	110.817	H2	C4	H3	107.779
H2	C4	C7	111.229	H3	C4	C7	111.229
C4	C7	H5	109.884	C4	C7	H6	109.884
C4	C7	C10	111.657	H5	C7	H6	106.713
H5	C7	C10	109.287	H6	C7	C10	109.287
C7	C10	H8	110.583	C7	C10	H9	110.583
C7	C10	S12	109.273	H8	C10	H9	108.799
H8	C10	S12	108.780	H9	C10	S12	108.780
C10	S12	H11	96.765

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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