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	hartrees
Energy at 0K	-517.296842
Energy at 298.15K	-517.305142
Nuclear repulsion energy	162.885853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3021	25.52
2	A'	3065	2946	41.82
3	A'	3055	2936	5.07
4	A'	3053	2934	23.64
5	A'	2712	2606	7.54
6	A'	1477	1420	4.25
7	A'	1463	1406	0.59
8	A'	1458	1402	2.39
9	A'	1391	1337	0.62
10	A'	1357	1305	2.25
11	A'	1239	1191	28.29
12	A'	1134	1090	3.62
13	A'	1073	1031	0.01
14	A'	932	896	2.38
15	A'	849	816	2.61
16	A'	742	714	2.00
17	A'	348	335	0.48
18	A'	211	203	1.91
19	A"	3138	3016	51.76
20	A"	3125	3004	2.40
21	A"	3093	2973	1.77
22	A"	1463	1406	7.71
23	A"	1307	1256	0.00
24	A"	1225	1177	0.36
25	A"	1046	1006	2.86
26	A"	856	823	0.00
27	A"	750	721	3.84
28	A"	234	225	0.10
29	A"	137	132	9.03
30	A"	92	88	10.82

Atom	x (Å)	y (Å)	z (Å)
H1	3.056	-1.073	0.000
H2	2.644	0.407	0.888
H3	2.644	0.407	-0.888
C4	2.397	-0.194	0.000
H5	0.717	-1.231	0.882
H6	0.717	-1.231	-0.882
C7	0.933	-0.606	0.000
H8	0.175	1.214	0.891
H9	0.175	1.214	-0.891
C10	0.000	0.594	0.000
H11	-2.309	1.244	0.000
S12	-1.737	0.018	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7744	1.7744	1.0986	2.5050	2.5050	2.1743	3.7844	3.7844	3.4814	5.8445	4.9161
H2	1.7744		1.7751	1.1002	2.5287	3.0861	2.1778	2.5967	3.1475	2.7950	5.1011	4.4868
H3	1.7744	1.7751		1.1002	3.0861	2.5287	2.1778	3.1475	2.5967	2.7950	5.1011	4.4868
C4	1.0986	1.1002	1.1002		2.1617	2.1617	1.5211	2.7769	2.7769	2.5232	4.9210	4.1394
H5	2.5050	2.5287	3.0861	2.1617		1.7632	1.1015	2.5034	3.0674	2.1495	4.0072	2.8911
H6	2.5050	3.0861	2.5287	2.1617	1.7632		1.1015	3.0674	2.5034	2.1495	4.0072	2.8911
C7	2.1743	2.1778	2.1778	1.5211	1.1015	1.1015		2.1633	2.1633	1.5203	3.7328	2.7419
H8	3.7844	2.5967	3.1475	2.7769	2.5034	3.0674	2.1633		1.7822	1.0993	2.6400	2.4251
H9	3.7844	3.1475	2.5967	2.7769	3.0674	2.5034	2.1633	1.7822		1.0993	2.6400	2.4251
C10	3.4814	2.7950	2.7950	2.5232	2.1495	2.1495	1.5203	1.0993	1.0993		2.3990	1.8302
H11	5.8445	5.1011	5.1011	4.9210	4.0072	4.0072	3.7328	2.6400	2.6400	2.3990		1.3526
S12	4.9161	4.4868	4.4868	4.1394	2.8911	2.8911	2.7419	2.4251	2.4251	1.8302	1.3526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.605	H1	C4	H3	107.605
H1	C4	C7	111.173	H2	C4	H3	107.559
H2	C4	C7	111.353	H3	C4	C7	111.353
C4	C7	H5	110.003	C4	C7	H6	110.003
C4	C7	C10	112.122	H5	C7	H6	106.331
H5	C7	C10	109.104	H6	C7	C10	109.104
C7	C10	H8	110.310	C7	C10	H9	110.310
C7	C10	S12	109.496	H8	C10	H9	108.308
H8	C10	S12	109.195	H9	C10	S12	109.195
C10	S12	H11	96.685

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

using model chemistry: B1B95/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	0.034
2	H	0.033
3	H	0.033
4	C	-0.046
5	H	0.040
6	H	0.040
7	C	-0.079
8	H	0.061
9	H	0.061
10	C	-0.147
11	H	0.081
12	S	-0.111

	x	y	z	Total
	1.212	1.039	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	9.618	-0.373	0.000
y	-0.373	7.034	0.000
z	0.000	0.000	5.817

<r²>	157.185
(<r²>)^1/2	12.537

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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