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	hartrees
Energy at 0K	-516.255675
Energy at 298.15K	-516.264299
HF Energy	-515.770356
Nuclear repulsion energy	163.331641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2984	32.07
2	A'	3179	2936	33.43
3	A'	3157	2916	10.04
4	A'	3149	2908	22.59
5	A'	2830	2614	23.41
6	A'	1601	1479	4.39
7	A'	1586	1465	0.11
8	A'	1584	1463	5.10
9	A'	1510	1395	1.61
10	A'	1474	1361	8.12
11	A'	1363	1259	28.87
12	A'	1201	1109	5.86
13	A'	1114	1029	0.02
14	A'	993	917	1.08
15	A'	916	846	4.04
16	A'	791	730	1.92
17	A'	374	346	0.46
18	A'	238	220	2.45
19	A"	3238	2991	45.47
20	A"	3223	2977	15.52
21	A"	3194	2951	1.92
22	A"	1590	1468	7.68
23	A"	1398	1291	0.01
24	A"	1324	1223	0.51
25	A"	1143	1055	2.44
26	A"	921	851	0.00
27	A"	788	728	3.11
28	A"	257	237	0.26
29	A"	188	174	19.42
30	A"	112	103	5.48

Atom	x (Å)	y (Å)	z (Å)
H1	3.046	-1.079	0.000
H2	2.636	0.390	0.882
H3	2.636	0.390	-0.882
C4	2.396	-0.205	0.000
H5	0.717	-1.235	0.876
H6	0.717	-1.235	-0.876
C7	0.928	-0.619	0.000
H8	0.185	1.200	0.883
H9	0.185	1.200	-0.883
C10	0.000	0.590	0.000
H11	-2.300	1.245	0.000
S12	-1.735	0.033	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7619	1.7619	1.0897	2.4929	2.4929	2.1677	3.7629	3.7629	3.4734	5.8292	4.9093
H2	1.7619		1.7635	1.0907	2.5146	3.0679	2.1711	2.5816	3.1269	2.7871	5.0864	4.4740
H3	1.7619	1.7635		1.0907	3.0679	2.5146	2.1711	3.1269	2.5816	2.7871	5.0864	4.4740
C4	1.0897	1.0907	1.0907		2.1551	2.1551	1.5249	2.7640	2.7640	2.5240	4.9140	4.1379
H5	2.4929	2.5146	3.0679	2.1551		1.7516	1.0914	2.4925	3.0503	2.1474	4.0025	2.8969
H6	2.4929	3.0679	2.5146	2.1551	1.7516		1.0914	3.0503	2.4925	2.1474	4.0025	2.8969
C7	2.1677	2.1711	2.1711	1.5249	1.0914	1.0914		2.1536	2.1536	1.5236	3.7270	2.7420
H8	3.7629	2.5816	3.1269	2.7640	2.4925	3.0503	2.1536		1.7650	1.0888	2.6370	2.4141
H9	3.7629	3.1269	2.5816	2.7640	3.0503	2.4925	2.1536	1.7650		1.0888	2.6370	2.4141
C10	3.4734	2.7871	2.7871	2.5240	2.1474	2.1474	1.5236	1.0888	1.0888		2.3911	1.8224
H11	5.8292	5.0864	5.0864	4.9140	4.0025	4.0025	3.7270	2.6370	2.6370	2.3911		1.3367
S12	4.9093	4.4740	4.4740	4.1379	2.8969	2.8969	2.7420	2.4141	2.4141	1.8224	1.3367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.816	H1	C4	H3	107.816
H1	C4	C7	110.917	H2	C4	H3	107.886
H2	C4	C7	111.128	H3	C4	C7	111.128
C4	C7	H5	109.806	C4	C7	H6	109.806
C4	C7	C10	111.782	H5	C7	H6	106.725
H5	C7	C10	109.294	H6	C7	C10	109.294
C7	C10	H8	109.939	C7	C10	H9	109.939
C7	C10	S12	109.746	H8	C10	H9	108.294
H8	C10	S12	109.449	H9	C10	S12	109.449
C10	S12	H11	97.188

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

using model chemistry: CID/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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All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: CID/6-31G*

States and conformations

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