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	hartrees
Energy at 0K	-556.556825
Energy at 298.15K	-556.567571
HF Energy	-556.556825
Nuclear repulsion energy	244.199423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3018	24.71
2	A'	3127	3003	25.47
3	A'	3116	2992	44.59
4	A'	3049	2927	25.70
5	A'	3040	2919	40.36
6	A'	2705	2597	12.51
7	A'	1514	1454	10.80
8	A'	1500	1440	11.81
9	A'	1485	1426	0.50
10	A'	1430	1373	1.65
11	A'	1400	1344	13.82
12	A'	1259	1209	0.77
13	A'	1196	1148	45.75
14	A'	1057	1015	2.01
15	A'	944	907	0.64
16	A'	881	846	4.64
17	A'	831	798	1.84
18	A'	592	568	5.79
19	A'	391	375	1.37
20	A'	366	351	0.28
21	A'	295	283	0.36
22	A'	281	269	0.76
23	A"	3142	3016	24.27
24	A"	3137	3012	5.80
25	A"	3111	2987	0.62
26	A"	3036	2915	23.48
27	A"	1502	1442	10.63
28	A"	1481	1422	0.18
29	A"	1473	1415	0.00
30	A"	1400	1344	15.07
31	A"	1246	1196	3.45
32	A"	1046	1005	0.18
33	A"	964	926	0.02
34	A"	937	900	0.17
35	A"	398	382	0.54
36	A"	300	288	2.69
37	A"	281	270	0.00
38	A"	250	240	7.67
39	A"	211	203	9.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	-0.010	0.000
S2	-1.504	0.095	0.000
C3	0.834	1.444	0.000
C4	0.834	-0.733	1.259
C5	0.834	-0.733	-1.259
H6	-1.737	-1.233	0.000
H7	1.930	1.466	0.000
H8	0.485	1.981	-0.888
H9	0.485	1.981	0.888
H10	1.932	-0.756	1.281
H11	1.932	-0.756	-1.281
H12	0.481	-0.230	2.164
H13	0.479	-1.769	1.286
H14	0.481	-0.230	-2.164
H15	0.479	-1.769	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8582	1.5324	1.5308	1.5308	2.4192	2.1621	2.1839	2.1839	2.1671	2.1671	2.1789	2.1829	2.1789	2.1829
S2	1.8582		2.7002	2.7826	2.7826	1.3474	3.6985	2.8812	2.8812	3.7645	3.7645	2.9547	3.0107	2.9547	3.0107
C3	1.5324	2.7002		2.5154	2.5154	3.7115	1.0960	1.0948	1.0948	2.7723	2.7723	2.7585	3.4792	2.7585	3.4792
C4	1.5308	2.7826	2.5154		2.5188	2.9063	2.7615	3.4784	2.7617	1.0976	2.7672	1.0937	1.0953	3.4780	2.7709
C5	1.5308	2.7826	2.5154	2.5188		2.9063	2.7615	2.7617	3.4784	2.7672	1.0976	3.4780	2.7709	1.0937	1.0953
H6	2.4192	1.3474	3.7115	2.9063	2.9063		4.5532	4.0059	4.0059	3.9147	3.9147	3.2568	2.6180	3.2568	2.6180
H7	2.1621	3.6985	1.0960	2.7615	2.7615	4.5532		1.7727	1.7727	2.5653	2.5653	3.1080	3.7720	3.1080	3.7720
H8	2.1839	2.8812	1.0948	3.4784	2.7617	4.0059	1.7727		1.7754	3.7799	3.1208	3.7682	4.3344	2.5526	3.7711
H9	2.1839	2.8812	1.0948	2.7617	3.4784	4.0059	1.7727	1.7754		3.1208	3.7799	2.5526	3.7711	3.7682	4.3344
H10	2.1671	3.7645	2.7723	1.0976	2.7672	3.9147	2.5653	3.7799	3.1208		2.5619	1.7776	1.7706	3.7745	3.1184
H11	2.1671	3.7645	2.7723	2.7672	1.0976	3.9147	2.5653	3.1208	3.7799	2.5619		3.7745	3.1184	1.7776	1.7706
H12	2.1789	2.9547	2.7585	1.0937	3.4780	3.2568	3.1080	3.7682	2.5526	1.7776	3.7745		1.7720	4.3276	3.7776
H13	2.1829	3.0107	3.4792	1.0953	2.7709	2.6180	3.7720	4.3344	3.7711	1.7706	3.1184	1.7720		3.7776	2.5720
H14	2.1789	2.9547	2.7585	3.4780	1.0937	3.2568	3.1080	2.5526	3.7682	3.7745	1.7776	4.3276	3.7776		1.7720
H15	2.1829	3.0107	3.4792	2.7709	1.0953	2.6180	3.7720	3.7711	4.3344	3.1184	1.7706	3.7776	2.5720	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.695	C1	C3	H7	109.568
C1	C3	H8	111.367	C1	C3	H9	111.367
C1	C4	H10	109.987	C1	C4	H12	111.148
C1	C4	H13	111.374	C1	C5	H11	109.987
C1	C5	H14	111.148	C1	C5	H15	111.374
S2	C1	C3	105.164	S2	C1	C4	110.007
S2	C1	C5	110.007	C3	C1	C4	110.405
C3	C1	C5	110.405	C4	C1	C5	110.717
H7	C3	H8	108.029	H7	C3	H9	108.029
H8	C3	H9	108.363	H10	C4	H12	108.432
H10	C4	H13	107.690	H11	C5	H14	108.432
H11	C5	H15	107.690	H12	C4	H13	108.091
H14	C5	H15	108.091

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

using model chemistry: B3PW91/6-31+G**

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	0.256
2	S	-0.077
3	C	-0.559
4	C	-0.606
5	C	-0.606
6	H	0.057
7	H	0.169
8	H	0.178
9	H	0.178
10	H	0.162
11	H	0.162
12	H	0.180
13	H	0.164
14	H	0.180
15	H	0.164

	x	y	z	Total
	1.672	-0.825	0.000	1.864
CHELPG
AIM
ESP

	x	y	z
x	11.185	0.087	0.000
y	0.087	9.681	0.000
z	0.000	0.000	9.648

<r²>	165.675
(<r²>)^1/2	12.871

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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