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	hartrees
Energy at 0K	-517.336554
Energy at 298.15K	-517.345010
HF Energy	-517.336554
Nuclear repulsion energy	169.144996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3026	26.39
2	A'	3039	2996	67.62
3	A'	2992	2950	6.25
4	A'	2973	2932	43.32
5	A'	2621	2584	6.80
6	A'	1476	1456	5.11
7	A'	1468	1448	10.58
8	A'	1391	1371	3.08
9	A'	1270	1252	14.37
10	A'	1166	1150	4.62
11	A'	1087	1072	19.41
12	A'	870	858	3.77
13	A'	848	836	4.88
14	A'	582	574	6.08
15	A'	405	399	0.21
16	A'	330	326	0.19
17	A'	258	254	0.03
18	A"	3066	3023	20.13
19	A"	3030	2988	0.18
20	A"	2968	2926	21.33
21	A"	1457	1437	2.76
22	A"	1455	1434	0.64
23	A"	1371	1352	5.79
24	A"	1307	1289	1.76
25	A"	1107	1091	1.65
26	A"	934	921	0.51
27	A"	920	907	0.78
28	A"	320	316	2.24
29	A"	235	231	0.20
30	A"	195	192	12.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.415	0.392	0.000
S2	0.055	-1.400	0.000
H3	-1.510	0.340	0.000
H4	1.389	-1.197	0.000
C5	0.055	1.100	1.270
C6	0.055	1.100	-1.270
H7	1.150	1.128	1.311
H8	1.150	1.128	-1.311
H9	-0.309	2.135	1.285
H10	-0.306	0.589	2.166
H11	-0.309	2.135	-1.285
H12	-0.306	0.589	-2.166

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8527	1.0964	2.4043	1.5277	1.5277	2.1696	2.1696	2.1673	2.1777	2.1673	2.1777
S2	1.8527		2.3401	1.3499	2.8037	2.8037	3.0510	3.0510	3.7783	2.9627	3.7783	2.9627
H3	1.0964	2.3401		3.2814	2.1537	2.1537	3.0680	3.0680	2.5125	2.4907	2.5125	2.4907
H4	2.4043	1.3499	3.2814		2.9442	2.9442	2.6800	2.6800	3.9539	3.2794	3.9539	3.2794
C5	1.5277	2.8037	2.1537	2.9442		2.5399	1.0958	2.8037	1.0971	1.0926	2.7801	3.4924
C6	1.5277	2.8037	2.1537	2.9442	2.5399		2.8037	1.0958	2.7801	3.4924	1.0971	1.0926
H7	2.1696	3.0510	3.0680	2.6800	1.0958	2.8037		2.6221	1.7722	1.7718	3.1428	3.8077
H8	2.1696	3.0510	3.0680	2.6800	2.8037	1.0958	2.6221		3.1428	3.8077	1.7722	1.7718
H9	2.1673	3.7783	2.5125	3.9539	1.0971	2.7801	1.7722	3.1428		1.7793	2.5692	3.7810
H10	2.1777	2.9627	2.4907	3.2794	1.0926	3.4924	1.7718	3.8077	1.7793		3.7810	4.3321
H11	2.1673	3.7783	2.5125	3.9539	2.7801	1.0971	3.1428	1.7722	2.5692	3.7810		1.7793
H12	2.1777	2.9627	2.4907	3.2794	3.4924	1.0926	3.8077	1.7718	3.7810	4.3321	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.200	C1	C5	H7	110.454
C1	C5	H9	110.385	C1	C5	H10	111.425
C1	C6	H8	110.454	C1	C6	H11	110.385
C1	C6	H12	111.425	S2	C1	H3	102.232
S2	C1	C5	111.937	S2	C1	C6	111.937
H3	C1	C5	108.870	H3	C1	C6	108.870
C5	C1	C6	112.426	H7	C5	H9	107.779
H7	C5	H10	108.071	H8	C6	H11	107.779
H8	C6	H12	108.071	H9	C5	H10	108.615
H11	C6	H12	108.615

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

using model chemistry: B97D3/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	C	-0.031
2	S	-0.162
3	H	0.089
4	H	0.070
5	C	-0.240
6	C	-0.240
7	H	0.080
8	H	0.080
9	H	0.080
10	H	0.097
11	H	0.080
12	H	0.097

	x	y	z	Total
	0.230	1.668	0.000	1.684
CHELPG
AIM
ESP

	x	y	z
x	7.698	-0.337	0.000
y	-0.337	9.982	0.000
z	0.000	0.000	8.223

<r²>	126.177
(<r²>)^1/2	11.233

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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