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	hartrees
Energy at 0K	-515.854710
Energy at 298.15K	-515.863399
HF Energy	-515.854710
Nuclear repulsion energy	163.382517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	2910	53.82
2	A'	3194	2889	35.62
3	A'	3163	2861	11.22
4	A'	3153	2852	34.36
5	A'	2850	2578	4.41
6	A'	1627	1472	4.92
7	A'	1613	1459	0.92
8	A'	1609	1456	3.45
9	A'	1538	1391	0.80
10	A'	1504	1361	3.19
11	A'	1387	1255	31.83
12	A'	1219	1102	3.80
13	A'	1106	1001	0.04
14	A'	1008	912	0.30
15	A'	917	830	3.82
16	A'	783	708	3.99
17	A'	377	341	0.62
18	A'	242	219	2.16
19	A"	3245	2935	37.30
20	A"	3212	2906	44.33
21	A"	3184	2881	0.42
22	A"	1614	1460	6.66
23	A"	1433	1296	0.09
24	A"	1351	1222	0.43
25	A"	1156	1046	1.59
26	A"	935	846	0.02
27	A"	802	725	2.19
28	A"	259	234	0.21
29	A"	197	179	14.40
30	A"	110	99	4.21

Atom	x (Å)	y (Å)	z (Å)
H1	3.045	-1.075	0.000
H2	2.644	0.388	0.877
H3	2.644	0.388	-0.877
C4	2.401	-0.203	0.000
H5	0.725	-1.228	0.870
H6	0.725	-1.228	-0.870
C7	0.932	-0.615	0.000
H8	0.171	1.198	0.877
H9	0.171	1.198	-0.877
C10	0.000	0.591	0.000
H11	-2.322	1.225	0.000
S12	-1.738	0.031	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7515	1.7515	1.0834	2.4825	2.4825	2.1619	3.7677	3.7677	3.4705	5.8388	4.9087
H2	1.7515		1.7532	1.0845	2.5083	3.0567	2.1684	2.6023	3.1383	2.7927	5.1117	4.4827
H3	1.7515	1.7532		1.0845	3.0567	2.5083	2.1684	3.1383	2.6023	2.7927	5.1117	4.4827
C4	1.0834	1.0845	1.0845		2.1490	2.1490	1.5255	2.7765	2.7765	2.5292	4.9346	4.1458
H5	2.4825	2.5083	3.0567	2.1490		1.7407	1.0847	2.4885	3.0410	2.1425	4.0071	2.8994
H6	2.4825	3.0567	2.5083	2.1490	1.7407		1.0847	3.0410	2.4885	2.1425	4.0071	2.8994
C7	2.1619	2.1684	2.1684	1.5255	1.0847	1.0847		2.1532	2.1532	1.5240	3.7384	2.7472
H8	3.7677	2.6023	3.1383	2.7765	2.4885	3.0410	2.1532		1.7549	1.0808	2.6431	2.4034
H9	3.7677	3.1383	2.6023	2.7765	3.0410	2.4885	2.1532	1.7549		1.0808	2.6431	2.4034
C10	3.4705	2.7927	2.7927	2.5292	2.1425	2.1425	1.5240	1.0808	1.0808		2.4071	1.8258
H11	5.8388	5.1117	5.1117	4.9346	4.0071	4.0071	3.7384	2.6431	2.6431	2.4071		1.3293
S12	4.9087	4.4827	4.4827	4.1458	2.8994	2.8994	2.7472	2.4034	2.4034	1.8258	1.3293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.789	H1	C4	H3	107.789
H1	C4	C7	110.782	H2	C4	H3	107.859
H2	C4	C7	111.233	H3	C4	C7	111.233
C4	C7	H5	109.678	C4	C7	H6	109.678
C4	C7	C10	112.071	H5	C7	H6	106.723
H5	C7	C10	109.272	H6	C7	C10	109.272
C7	C10	H8	110.354	C7	C10	H9	110.354
C7	C10	S12	109.862	H8	C10	H9	108.554
H8	C10	S12	108.837	H9	C10	S12	108.837
C10	S12	H11	98.216

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

using model chemistry: HF/daug-cc-pVTZ

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	0.461
2	H	0.332
3	H	0.332
4	C	-1.158
5	H	0.439
6	H	0.439
7	C	-0.760
8	H	0.426
9	H	0.426
10	C	-0.400
11	H	-0.003
12	S	-0.533

	x	y	z	Total
	1.459	1.059	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	10.604	-0.197	0.000
y	-0.197	7.871	0.000
z	0.000	0.000	7.526

<r²>	157.722
(<r²>)^1/2	12.559

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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