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	hartrees
Energy at 0K	-517.248849
Energy at 298.15K	-517.257164
HF Energy	-517.248849
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3007	40.40
2	A'	3007	2948	55.51
3	A'	2992	2934	7.42
4	A'	2987	2929	25.18
5	A'	2631	2579	33.83
6	A'	1510	1481	3.21
7	A'	1495	1466	0.47
8	A'	1488	1459	3.59
9	A'	1410	1382	1.40
10	A'	1367	1340	3.63
11	A'	1265	1241	40.33
12	A'	1121	1099	4.56
13	A'	1031	1011	0.14
14	A'	927	909	2.59
15	A'	832	815	2.95
16	A'	713	699	3.63
17	A'	346	339	0.65
18	A'	220	215	2.51
19	A"	3069	3009	78.84
20	A"	3054	2994	3.12
21	A"	3027	2967	1.08
22	A"	1500	1471	6.77
23	A"	1318	1292	0.00
24	A"	1238	1214	0.44
25	A"	1063	1042	2.91
26	A"	866	849	0.01
27	A"	748	734	3.99
28	A"	230	225	0.34
29	A"	168	164	17.42
30	A"	99	97	5.08

Atom	x (Å)	y (Å)	z (Å)
H1	3.086	-1.048	0.000
H2	2.653	0.430	0.889
H3	2.653	0.430	-0.889
C4	2.418	-0.175	0.000
H5	0.739	-1.234	0.884
H6	0.739	-1.234	-0.884
C7	0.946	-0.611	0.000
H8	0.175	1.215	0.892
H9	0.175	1.215	-0.892
C10	0.000	0.596	0.000
H11	-2.329	1.235	0.000
S12	-1.755	0.008	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7781	1.7781	1.0995	2.5150	2.5150	2.1847	3.7937	3.7937	3.4968	5.8763	4.9548
H2	1.7781		1.7784	1.1007	2.5362	3.0946	2.1881	2.5999	3.1514	2.8033	5.1242	4.5164
H3	1.7781	1.7784		1.1007	3.0946	2.5362	2.1881	3.1514	2.5999	2.8033	5.1242	4.5164
C4	1.0995	1.1007	1.1007		2.1729	2.1729	1.5351	2.7853	2.7853	2.5378	4.9513	4.1765
H5	2.5150	2.5362	3.0946	2.1729		1.7678	1.1014	2.5130	3.0771	2.1626	4.0357	2.9230
H6	2.5150	3.0946	2.5362	2.1729	1.7678		1.1014	3.0771	2.5130	2.1626	4.0357	2.9230
C7	2.1847	2.1881	2.1881	1.5351	1.1014	1.1014		2.1728	2.1728	1.5329	3.7584	2.7704
H8	3.7937	2.5999	3.1514	2.7853	2.5130	3.0771	2.1728		1.7837	1.0994	2.6575	2.4439
H9	3.7937	3.1514	2.5999	2.7853	3.0771	2.5130	2.1728	1.7837		1.0994	2.6575	2.4439
C10	3.4968	2.8033	2.8033	2.5378	2.1626	2.1626	1.5329	1.0994	1.0994		2.4146	1.8504
H11	5.8763	5.1242	5.1242	4.9513	4.0357	4.0357	3.7584	2.6575	2.6575	2.4146		1.3540
S12	4.9548	4.5164	4.5164	4.1765	2.9230	2.9230	2.7704	2.4439	2.4439	1.8504	1.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.748	H1	C4	H3	107.748
H1	C4	C7	111.098	H2	C4	H3	107.731
H2	C4	C7	111.175	H3	C4	C7	111.175
C4	C7	H5	109.856	C4	C7	H6	109.856
C4	C7	C10	111.886	H5	C7	H6	106.620
H5	C7	C10	109.239	H6	C7	C10	109.239
C7	C10	H8	109.994	C7	C10	H9	109.994
C7	C10	S12	109.874	H8	C10	H9	108.216
H8	C10	S12	109.367	H9	C10	S12	109.367
C10	S12	H11	97.172

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

using model chemistry: B97D3/6-31G*

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	0.157
2	H	0.151
3	H	0.151
4	C	-0.457
5	H	0.160
6	H	0.160
7	C	-0.271
8	H	0.175
9	H	0.175
10	C	-0.401
11	H	0.093
12	S	-0.095

	x	y	z	Total
	1.384	1.171	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	9.346	-0.317	0.000
y	-0.317	6.733	0.000
z	0.000	0.000	5.904

<r²>	159.407
(<r²>)^1/2	12.626

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

using model chemistry: B97D3/6-31G*

States and conformations

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