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	hartrees
Energy at 0K	-517.284076
Energy at 298.15K	-517.292359
Nuclear repulsion energy	163.157706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3007	27.74
2	A'	3081	2942	40.52
3	A'	3067	2928	6.49
4	A'	3062	2923	20.47
5	A'	2738	2614	14.92
6	A'	1515	1446	4.48
7	A'	1500	1433	0.84
8	A'	1494	1427	3.18
9	A'	1418	1354	1.55
10	A'	1380	1318	4.89
11	A'	1270	1213	31.94
12	A'	1141	1089	5.13
13	A'	1068	1019	0.07
14	A'	938	895	2.81
15	A'	853	815	3.06
16	A'	745	712	2.51
17	A'	350	334	0.57
18	A'	213	204	2.41
19	A"	3147	3005	55.20
20	A"	3137	2995	1.04
21	A"	3106	2966	1.19
22	A"	1504	1436	7.84
23	A"	1326	1266	0.01
24	A"	1245	1189	0.41
25	A"	1071	1023	2.97
26	A"	869	829	0.00
27	A"	751	717	4.20
28	A"	231	221	0.14
29	A"	133	127	7.09
30	A"	84	80	16.76

Atom	x (Å)	y (Å)	z (Å)
H1	3.053	-1.066	0.000
H2	2.638	0.405	0.883
H3	2.638	0.405	-0.883
C4	2.396	-0.193	0.000
H5	0.719	-1.230	0.877
H6	0.719	-1.230	-0.877
C7	0.931	-0.610	0.000
H8	0.179	1.207	0.886
H9	0.179	1.207	-0.886
C10	0.000	0.594	0.000
H11	-2.309	1.235	0.000
S12	-1.736	0.021	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7647	1.7647	1.0922	2.4992	2.4992	2.1705	3.7702	3.7702	3.4749	5.8346	4.9107
H2	1.7647		1.7658	1.0935	2.5207	3.0745	2.1734	2.5870	3.1340	2.7882	5.0930	4.4786
H3	1.7647	1.7658		1.0935	3.0745	2.5207	2.1734	3.1340	2.5870	2.7882	5.0930	4.4786
C4	1.0922	1.0935	1.0935		2.1578	2.1578	1.5231	2.7683	2.7683	2.5218	4.9167	4.1374
H5	2.4992	2.5207	3.0745	2.1578		1.7550	1.0947	2.4960	3.0562	2.1472	4.0012	2.8911
H6	2.4992	3.0745	2.5207	2.1578	1.7550		1.0947	3.0562	2.4960	2.1472	4.0012	2.8911
C7	2.1705	2.1734	2.1734	1.5231	1.0947	1.0947		2.1576	2.1576	1.5219	3.7284	2.7405
H8	3.7702	2.5870	3.1340	2.7683	2.4960	3.0562	2.1576		1.7724	1.0926	2.6406	2.4206
H9	3.7702	3.1340	2.5870	2.7683	3.0562	2.4960	2.1576	1.7724		1.0926	2.6406	2.4206
C10	3.4749	2.7882	2.7882	2.5218	2.1472	2.1472	1.5219	1.0926	1.0926		2.3961	1.8281
H11	5.8346	5.0930	5.0930	4.9167	4.0012	4.0012	3.7284	2.6406	2.6406	2.3961		1.3428
S12	4.9107	4.4786	4.4786	4.1374	2.8911	2.8911	2.7405	2.4206	2.4206	1.8281	1.3428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.678	H1	C4	H3	107.678
H1	C4	C7	111.106	H2	C4	H3	107.679
H2	C4	C7	111.261	H3	C4	C7	111.261
C4	C7	H5	109.952	C4	C7	H6	109.952
C4	C7	C10	111.824	H5	C7	H6	106.564
H5	C7	C10	109.202	H6	C7	C10	109.202
C7	C10	H8	110.141	C7	C10	H9	110.141
C7	C10	S12	109.440	H8	C10	H9	108.404
H8	C10	S12	109.347	H9	C10	S12	109.347
C10	S12	H11	96.977

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

using model chemistry: B1B95/6-31G**

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	0.129
2	H	0.123
3	H	0.123
4	C	-0.365
5	H	0.138
6	H	0.138
7	C	-0.235
8	H	0.153
9	H	0.153
10	C	-0.370
11	H	0.066
12	S	-0.051

	x	y	z	Total
	1.354	1.168	0.000	1.788
CHELPG
AIM
ESP

	x	y	z
x	9.156	-0.319	0.000
y	-0.319	6.675	0.000
z	0.000	0.000	5.900

<r²>	156.886
(<r²>)^1/2	12.525

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

using model chemistry: B1B95/6-31G**

States and conformations

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