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	hartrees
Energy at 0K	-553.768629
Energy at 298.15K	-553.779632
HF Energy	-553.768629
Nuclear repulsion energy	242.452321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3175	15.08
2	A'	3159	3159	16.24
3	A'	3147	3147	30.74
4	A'	3085	3085	14.45
5	A'	3077	3077	22.31
6	A'	2563	2563	35.00
7	A'	1582	1582	14.72
8	A'	1567	1567	17.26
9	A'	1552	1552	0.76
10	A'	1490	1490	4.48
11	A'	1463	1463	29.76
12	A'	1294	1294	2.67
13	A'	1243	1243	63.51
14	A'	1098	1098	1.62
15	A'	976	976	2.94
16	A'	892	892	7.29
17	A'	842	842	3.56
18	A'	589	589	8.64
19	A'	406	406	1.28
20	A'	375	375	0.79
21	A'	303	303	1.25
22	A'	288	288	0.79
23	A"	3174	3174	19.43
24	A"	3169	3169	1.83
25	A"	3141	3141	0.19
26	A"	3074	3074	10.72
27	A"	1569	1569	12.55
28	A"	1549	1549	0.93
29	A"	1541	1541	0.02
30	A"	1465	1465	24.80
31	A"	1286	1286	10.25
32	A"	1088	1088	0.03
33	A"	1024	1024	0.01
34	A"	970	970	1.31
35	A"	410	410	0.44
36	A"	312	312	16.37
37	A"	302	302	13.54
38	A"	287	287	0.20
39	A"	237	237	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.374	-0.004	0.000
S2	-1.531	0.083	0.000
C3	0.847	1.455	0.000
C4	0.847	-0.728	1.263
C5	0.847	-0.728	-1.263
H6	-1.737	-1.272	0.000
H7	1.943	1.475	0.000
H8	0.487	1.979	-0.890
H9	0.487	1.979	0.890
H10	1.944	-0.742	1.286
H11	1.944	-0.742	-1.286
H12	0.479	-0.220	2.159
H13	0.491	-1.764	1.276
H14	0.479	-0.220	-2.159
H15	0.491	-1.764	-1.276

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9065	1.5336	1.5314	1.5314	2.4626	2.1559	2.1767	2.1767	2.1596	2.1596	2.1719	2.1776	2.1719	2.1776
S2	1.9065		2.7455	2.8121	2.8121	1.3705	3.7423	2.9089	2.9089	3.7956	3.7956	2.9648	3.0209	2.9648	3.0209
C3	1.5336	2.7455		2.5226	2.5226	3.7571	1.0960	1.0942	1.0942	2.7721	2.7721	2.7572	3.4813	2.7572	3.4813
C4	1.5314	2.8121	2.5226		2.5264	2.9272	2.7660	3.4786	2.7571	1.0969	2.7753	1.0933	1.0953	3.4788	2.7656
C5	1.5314	2.8121	2.5226	2.5264		2.9272	2.7660	2.7571	3.4786	2.7753	1.0969	3.4788	2.7656	1.0933	1.0953
H6	2.4626	1.3705	3.7571	2.9272	2.9272		4.5921	4.0387	4.0387	3.9348	3.9348	3.2674	2.6141	3.2674	2.6141
H7	2.1559	3.7423	1.0960	2.7660	2.7660	4.5921		1.7797	1.7797	2.5630	2.5630	3.1106	3.7721	3.1106	3.7721
H8	2.1767	2.9089	1.0942	3.4786	2.7571	4.0387	1.7797		1.7807	3.7771	3.1122	3.7596	4.3254	2.5392	3.7634
H9	2.1767	2.9089	1.0942	2.7571	3.4786	4.0387	1.7797	1.7807		3.1122	3.7771	2.5392	3.7634	3.7596	4.3254
H10	2.1596	3.7956	2.7721	1.0969	2.7753	3.9348	2.5630	3.7771	3.1122		2.5723	1.7829	1.7765	3.7794	3.1180
H11	2.1596	3.7956	2.7721	2.7753	1.0969	3.9348	2.5630	3.1122	3.7771	2.5723		3.7794	3.1180	1.7829	1.7765
H12	2.1719	2.9648	2.7572	1.0933	3.4788	3.2674	3.1106	3.7596	2.5392	1.7829	3.7794		1.7781	4.3171	3.7658
H13	2.1776	3.0209	3.4813	1.0953	2.7656	2.6141	3.7721	4.3254	3.7634	1.7765	3.1180	1.7781		3.7658	2.5526
H14	2.1719	2.9648	2.7572	3.4788	1.0933	3.2674	3.1106	2.5392	3.7596	3.7794	1.7829	4.3171	3.7658		1.7781
H15	2.1776	3.0209	3.4813	2.7656	1.0953	2.6141	3.7721	3.7634	4.3254	3.1180	1.7765	3.7658	2.5526	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.057	C1	C3	H7	109.004
C1	C3	H8	110.745	C1	C3	H9	110.745
C1	C4	H10	109.397	C1	C4	H12	110.577
C1	C4	H13	110.906	C1	C5	H11	109.397
C1	C5	H14	110.577	C1	C5	H15	110.906
S2	C1	C3	105.380	S2	C1	C4	109.279
S2	C1	C5	109.279	C3	C1	C4	110.784
C3	C1	C5	110.784	C4	C1	C5	111.156
H7	C3	H8	108.694	H7	C3	H9	108.694
H8	C3	H9	108.909	H10	C4	H12	108.982
H10	C4	H13	108.256	H11	C5	H14	108.982
H11	C5	H15	108.256	H12	C4	H13	108.668
H14	C5	H15	108.668

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: wB97X-D/3-21G

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	-0.399
2	S	0.024
3	C	-0.559
4	C	-0.549
5	C	-0.549
6	H	0.073
7	H	0.214
8	H	0.226
9	H	0.226
10	H	0.211
11	H	0.211
12	H	0.229
13	H	0.207
14	H	0.229
15	H	0.207

	x	y	z	Total
	2.032	-1.068	0.000	2.295
CHELPG
AIM
ESP

	x	y	z
x	9.491	0.258	0.000
y	0.258	8.044	0.000
z	0.000	0.000	6.873

<r²>	167.592
(<r²>)^1/2	12.946

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)