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	hartrees
Energy at 0K	-515.854049
Energy at 298.15K	-515.862892
Nuclear repulsion energy	170.321683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2951	34.76
2	A'	3216	2927	87.20
3	A'	3182	2896	1.96
4	A'	3158	2874	46.32
5	A'	2833	2579	5.00
6	A'	1621	1475	6.81
7	A'	1615	1470	8.06
8	A'	1547	1408	3.03
9	A'	1424	1296	18.97
10	A'	1293	1176	3.32
11	A'	1206	1097	20.68
12	A'	959	872	3.74
13	A'	933	850	6.38
14	A'	665	605	7.38
15	A'	435	396	0.47
16	A'	363	330	0.16
17	A'	280	255	0.09
18	A"	3238	2947	26.59
19	A"	3202	2914	0.13
20	A"	3151	2867	19.74
21	A"	1604	1460	3.13
22	A"	1602	1458	0.04
23	A"	1530	1392	4.38
24	A"	1454	1324	0.59
25	A"	1212	1103	0.84
26	A"	1030	937	0.05
27	A"	1009	918	0.80
28	A"	350	319	2.55
29	A"	251	229	0.07
30	A"	219	199	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.560	0.000
S2	-0.976	-0.989	0.000
H3	-0.772	1.320	0.000
H4	0.039	-1.851	0.000
C5	0.836	0.709	1.265
C6	0.836	0.709	-1.265
H7	1.597	-0.062	1.319
H8	1.597	-0.062	-1.319
H9	1.337	1.671	1.272
H10	0.221	0.637	2.152
H11	0.221	0.637	-2.152
H12	1.337	1.671	-1.272

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8306	1.0835	2.4108	1.5240	1.5240	2.1625	2.1625	2.1543	2.1648	2.1648	2.1543
S2	1.8306		2.3186	1.3314	2.7868	2.7868	3.0359	3.0359	3.7476	2.9509	2.9509	3.7476
H3	1.0835	2.3186		3.2733	2.1354	2.1354	3.0431	3.0431	2.4875	2.4668	2.4668	2.4875
H4	2.4108	1.3314	3.2733		2.9643	2.9643	2.7138	2.7138	3.9631	3.2942	3.2942	3.9631
C5	1.5240	2.7868	2.1354	2.9643		2.5310	1.0844	2.8024	1.0852	1.0812	3.4732	2.7596
C6	1.5240	2.7868	2.1354	2.9643	2.5310		2.8024	1.0844	2.7596	3.4732	1.0812	1.0852
H7	2.1625	3.0359	3.0431	2.7138	1.0844	2.8024		2.6383	1.7533	1.7532	3.7987	3.1280
H8	2.1625	3.0359	3.0431	2.7138	2.8024	1.0844	2.6383		3.1280	3.7987	1.7532	1.7533
H9	2.1543	3.7476	2.4875	3.9631	1.0852	2.7596	1.7533	3.1280		1.7581	3.7468	2.5435
H10	2.1648	2.9509	2.4668	3.2942	1.0812	3.4732	1.7532	3.7987	1.7581		4.3042	3.7468
H11	2.1648	2.9509	2.4668	3.2942	3.4732	1.0812	3.7987	1.7532	3.7468	4.3042		1.7581
H12	2.1543	3.7476	2.4875	3.9631	2.7596	1.0852	3.1280	1.7533	2.5435	3.7468	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	98.116	C1	C5	H7	110.881
C1	C5	H9	110.178	C1	C5	H10	111.260
C1	C6	H8	110.881	C1	C6	H11	111.260
C1	C6	H12	110.178	S2	C1	H3	102.388
S2	C1	C5	112.031	S2	C1	C6	112.031
H3	C1	C5	108.781	H3	C1	C6	108.781
C5	C1	C6	112.277	H7	C5	H9	107.821
H7	C5	H10	108.105	H8	C6	H11	108.105
H8	C6	H12	107.821	H9	C5	H10	108.486
H11	C6	H12	108.486

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: HF/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	CHELPG	AIM	ESP
1	C	-0.056	0.302	0.038	0.242
2	S	-0.204	-0.386	0.272	-0.383
3	H	0.115	0.091	-0.030	0.153
4	H	0.088	0.181	-0.357	0.198
5	C	-0.277	-0.335	0.180	-0.541
6	C	-0.277	-0.335	0.180	-0.541
7	H	0.091	0.096	-0.055	0.162
8	H	0.091	0.096	-0.055	0.162
9	H	0.097	0.084	-0.056	0.147
10	H	0.117	0.062	-0.035	0.127
11	H	0.117	0.062	-0.035	0.127
12	H	0.097	0.084	-0.056	0.147

	x	y	z	Total
	1.506	1.002	0.000	1.809
CHELPG
AIM	1.133	-0.367	0.000	1.191
ESP	1.563	1.034	0.000	1.874

	x	y	z
x	7.864	0.969	0.000
y	0.969	8.440	0.000
z	0.000	0.000	7.465

<r²>	125.144
(<r²>)^1/2	11.187

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)