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	hartrees
Energy at 0K	-517.038380
Energy at 298.15K	-517.046634
Nuclear repulsion energy	162.242824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3017	28.15
2	A'	2979	2959	42.44
3	A'	2964	2944	19.14
4	A'	2961	2940	6.18
5	A'	2617	2599	5.18
6	A'	1457	1447	6.30
7	A'	1442	1432	0.80
8	A'	1433	1423	2.41
9	A'	1359	1350	2.89
10	A'	1320	1311	1.16
11	A'	1214	1205	22.74
12	A'	1099	1092	3.65
13	A'	1027	1020	0.04
14	A'	906	899	2.92
15	A'	819	813	2.11
16	A'	715	710	1.93
17	A'	340	338	0.36
18	A'	211	209	1.85
19	A"	3036	3015	50.98
20	A"	3024	3003	1.36
21	A"	2990	2969	1.47
22	A"	1445	1435	8.23
23	A"	1280	1271	0.04
24	A"	1199	1191	0.49
25	A"	1024	1017	2.59
26	A"	840	835	0.00
27	A"	730	725	3.94
28	A"	220	219	0.16
29	A"	155	154	11.35
30	A"	98	97	4.75

Atom	x (Å)	y (Å)	z (Å)
H1	3.072	-1.062	0.000
H2	2.652	0.417	0.888
H3	2.652	0.417	-0.888
C4	2.409	-0.185	0.000
H5	0.726	-1.230	0.882
H6	0.726	-1.230	-0.882
C7	0.939	-0.606	0.000
H8	0.170	1.217	0.892
H9	0.170	1.217	-0.892
C10	0.000	0.599	0.000
H11	-2.327	1.235	0.000
S12	-1.746	0.011	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7749	1.7749	1.0986	2.5123	2.5123	2.1818	3.7960	3.7960	3.4921	5.8677	4.9356
H2	1.7749		1.7756	1.1000	2.5349	3.0915	2.1844	2.6081	3.1578	2.8030	5.1241	4.5051
H3	1.7749	1.7756		1.1000	3.0915	2.5349	2.1844	3.1578	2.6081	2.8030	5.1241	4.5051
C4	1.0986	1.1000	1.1000		2.1689	2.1689	1.5298	2.7888	2.7888	2.5338	4.9452	4.1596
H5	2.5123	2.5349	3.0915	2.1689		1.7637	1.1015	2.5095	3.0734	2.1565	4.0222	2.9028
H6	2.5123	3.0915	2.5349	2.1689	1.7637		1.1015	3.0734	2.5095	2.1565	4.0222	2.9028
C7	2.1818	2.1844	2.1844	1.5298	1.1015	1.1015		2.1698	2.1698	1.5269	3.7489	2.7540
H8	3.7960	2.6081	3.1578	2.7888	2.5095	3.0734	2.1698		1.7849	1.0987	2.6521	2.4331
H9	3.7960	3.1578	2.6081	2.7888	3.0734	2.5095	2.1698	1.7849		1.0987	2.6521	2.4331
C10	3.4921	2.8030	2.8030	2.5338	2.1565	2.1565	1.5269	1.0987	1.0987		2.4128	1.8420
H11	5.8677	5.1241	5.1241	4.9452	4.0222	4.0222	3.7489	2.6521	2.6521	2.4128		1.3555
S12	4.9356	4.5051	4.5051	4.1596	2.9028	2.9028	2.7540	2.4331	2.4331	1.8420	1.3555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.663	H1	C4	H3	107.663
H1	C4	C7	111.154	H2	C4	H3	107.621
H2	C4	C7	111.279	H3	C4	C7	111.279
C4	C7	H5	109.968	C4	C7	H6	109.968
C4	C7	C10	111.977	H5	C7	H6	106.381
H5	C7	C10	109.192	H6	C7	C10	109.192
C7	C10	H8	110.397	C7	C10	H9	110.397
C7	C10	S12	109.308	H8	C10	H9	108.636
H8	C10	S12	109.036	H9	C10	S12	109.036
C10	S12	H11	96.802

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

using model chemistry: PBEPBE/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	0.101
2	H	0.093
3	H	0.093
4	C	-0.293
5	H	0.097
6	H	0.097
7	C	-0.155
8	H	0.100
9	H	0.100
10	C	-0.148
11	H	0.086
12	S	-0.171

	x	y	z	Total
	1.307	0.969	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	11.071	-0.323	0.000
y	-0.323	7.972	0.000
z	0.000	0.000	6.918

<r²>	158.795
(<r²>)^1/2	12.601

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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