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	hartrees
Energy at 0K	-517.256237
Energy at 298.15K	-517.264742
Nuclear repulsion energy	169.737083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3022	18.28
2	A'	3113	2993	49.24
3	A'	3057	2939	4.74
4	A'	3038	2921	29.95
5	A'	2690	2586	4.65
6	A'	1497	1439	4.22
7	A'	1489	1432	11.23
8	A'	1410	1355	3.06
9	A'	1293	1243	16.53
10	A'	1187	1141	3.88
11	A'	1107	1064	22.65
12	A'	905	870	2.00
13	A'	863	830	8.04
14	A'	623	599	5.13
15	A'	398	383	0.38
16	A'	333	320	0.23
17	A'	265	254	0.09
18	A"	3141	3019	11.93
19	A"	3106	2986	0.01
20	A"	3034	2917	16.64
21	A"	1479	1422	2.64
22	A"	1474	1417	0.70
23	A"	1391	1337	6.04
24	A"	1325	1274	1.36
25	A"	1141	1097	1.21
26	A"	954	917	0.03
27	A"	926	890	1.36
28	A"	324	312	2.87
29	A"	240	231	0.04
30	A"	191	183	15.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.562	0.000
S2	-0.975	-0.994	0.000
H3	-0.789	1.323	0.000
H4	0.077	-1.835	0.000
C5	0.833	0.711	1.269
C6	0.833	0.711	-1.269
H7	1.609	-0.060	1.318
H8	1.609	-0.060	-1.318
H9	1.333	1.687	1.283
H10	0.213	0.625	2.164
H11	0.213	0.625	-2.164
H12	1.333	1.687	-1.283

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8355	1.0967	2.3974	1.5250	1.5250	2.1711	2.1711	2.1658	2.1756	2.1756	2.1658
S2	1.8355		2.3242	1.3462	2.7901	2.7901	3.0472	3.0472	3.7630	2.9522	2.9522	3.7630
H3	1.0967	2.3242		3.2742	2.1484	2.1484	3.0667	3.0667	2.5068	2.4854	2.4854	2.5068
H4	2.3974	1.3462	3.2742		2.9433	2.9433	2.6897	2.6897	3.9533	3.2789	3.2789	3.9533
C5	1.5250	2.7901	2.1484	2.9433		2.5371	1.0957	2.8085	1.0966	1.0926	3.4893	2.7774
C6	1.5250	2.7901	2.1484	2.9433	2.5371		2.8085	1.0957	2.7774	3.4893	1.0926	1.0966
H7	2.1711	3.0472	3.0667	2.6897	1.0957	2.8085		2.6358	1.7697	1.7704	3.8136	3.1459
H8	2.1711	3.0472	3.0667	2.6897	2.8085	1.0957	2.6358		3.1459	3.8136	1.7704	1.7697
H9	2.1658	3.7630	2.5068	3.9533	1.0966	2.7774	1.7697	3.1459		1.7772	3.7772	2.5665
H10	2.1756	2.9522	2.4854	3.2789	1.0926	3.4893	1.7704	3.8136	1.7772		4.3285	3.7772
H11	2.1756	2.9522	2.4854	3.2789	3.4893	1.0926	3.8136	1.7704	3.7772	4.3285		1.7772
H12	2.1658	3.7630	2.5068	3.9533	2.7774	1.0966	3.1459	1.7697	2.5665	3.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.578	C1	C5	H7	110.817
C1	C5	H9	110.339	C1	C5	H10	111.368
C1	C6	H8	110.817	C1	C6	H11	111.368
C1	C6	H12	110.339	S2	C1	H3	101.893
S2	C1	C5	111.918	S2	C1	C6	111.918
H3	C1	C5	108.967	H3	C1	C6	108.967
C5	C1	C6	112.573	H7	C5	H9	107.649
H7	C5	H10	108.002	H8	C6	H11	108.002
H8	C6	H12	107.649	H9	C5	H10	108.545
H11	C6	H12	108.545

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

using model chemistry: B3PW91/6-31G(2df,p)

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	C	-0.046
2	S	-0.280
3	H	0.148
4	H	0.167
5	C	-0.434
6	C	-0.434
7	H	0.141
8	H	0.141
9	H	0.140
10	H	0.158
11	H	0.158
12	H	0.140

	x	y	z	Total
	1.514	0.988	0.000	1.808
CHELPG
AIM
ESP

	x	y	z
x	7.560	0.997	0.000
y	0.997	8.109	0.000
z	0.000	0.000	7.229

<r²>	125.073
(<r²>)^1/2	11.184

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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