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	hartrees
Energy at 0K	-517.308846
Energy at 298.15K	-517.317100
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3017	29.01
2	A'	3083	2953	38.33
3	A'	3068	2939	6.30
4	A'	3061	2932	24.70
5	A'	2723	2608	3.69
6	A'	1482	1420	5.60
7	A'	1467	1406	1.00
8	A'	1461	1400	3.12
9	A'	1391	1332	1.41
10	A'	1359	1302	3.38
11	A'	1243	1191	23.57
12	A'	1135	1087	2.92
13	A'	1074	1028	0.02
14	A'	930	891	2.75
15	A'	846	810	2.32
16	A'	742	711	2.17
17	A'	350	336	0.43
18	A'	214	205	1.91
19	A"	3149	3016	41.24
20	A"	3137	3005	9.45
21	A"	3107	2976	1.27
22	A"	1470	1408	8.13
23	A"	1309	1254	0.07
24	A"	1227	1175	0.48
25	A"	1052	1007	2.24
26	A"	857	821	0.00
27	A"	738	707	3.08
28	A"	224	215	0.06
29	A"	128	123	4.60
30	A"	75	72	11.81

Atom	x (Å)	y (Å)	z (Å)
H1	3.052	-1.064	0.000
H2	2.638	0.412	0.886
H3	2.638	0.412	-0.886
C4	2.395	-0.188	0.000
H5	0.721	-1.224	0.880
H6	0.721	-1.224	-0.880
C7	0.932	-0.604	0.000
H8	0.172	1.209	0.890
H9	0.172	1.209	-0.890
C10	0.000	0.595	0.000
H11	-2.318	1.231	0.000
S12	-1.735	0.014	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7701	1.7701	1.0951	2.4970	2.4970	2.1692	3.7754	3.7754	3.4740	5.8403	4.9070
H2	1.7701		1.7716	1.0966	2.5203	3.0772	2.1737	2.5915	3.1415	2.7887	5.1010	4.4795
H3	1.7701	1.7716		1.0966	3.0772	2.5203	2.1737	3.1415	2.5915	2.7887	5.1010	4.4795
C4	1.0951	1.0966	1.0966		2.1571	2.1571	1.5211	2.7723	2.7723	2.5200	4.9225	4.1353
H5	2.4970	2.5203	3.0772	2.1571		1.7598	1.0972	2.4950	3.0589	2.1461	4.0051	2.8876
H6	2.4970	3.0772	2.5203	2.1571	1.7598		1.0972	3.0589	2.4950	2.1461	4.0051	2.8876
C7	2.1692	2.1737	2.1737	1.5211	1.0972	1.0972		2.1582	2.1582	1.5191	3.7329	2.7379
H8	3.7754	2.5915	3.1415	2.7723	2.4950	3.0589	2.1582		1.7796	1.0947	2.6448	2.4207
H9	3.7754	3.1415	2.5915	2.7723	3.0589	2.4950	2.1582	1.7796		1.0947	2.6448	2.4207
C10	3.4740	2.7887	2.7887	2.5200	2.1461	2.1461	1.5191	1.0947	1.0947		2.4039	1.8300
H11	5.8403	5.1010	5.1010	4.9225	4.0051	4.0051	3.7329	2.6448	2.6448	2.4039		1.3502
S12	4.9070	4.4795	4.4795	4.1353	2.8876	2.8876	2.7379	2.4207	2.4207	1.8300	1.3502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.728	H1	C4	H3	107.728
H1	C4	C7	110.969	H2	C4	H3	107.765
H2	C4	C7	111.242	H3	C4	C7	111.242
C4	C7	H5	109.887	C4	C7	H6	109.887
C4	C7	C10	111.971	H5	C7	H6	106.626
H5	C7	C10	109.161	H6	C7	C10	109.161
C7	C10	H8	110.260	C7	C10	H9	110.260
C7	C10	S12	109.319	H8	C10	H9	108.744
H8	C10	S12	109.116	H9	C10	S12	109.116
C10	S12	H11	97.054

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.197
2	H	-0.182
3	H	-0.182
4	C	0.560
5	H	-0.312
6	H	-0.312
7	C	0.684
8	H	-0.320
9	H	-0.320
10	C	0.320
11	H	0.061
12	S	0.201

	x	y	z	Total
	1.379	0.983	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	11.287	-0.226	0.000
y	-0.226	8.298	0.000
z	0.000	0.000	7.851

<r²>	157.253
(<r²>)^1/2	12.540

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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