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	hartrees
Energy at 0K	-556.592230
Energy at 298.15K	-556.602923
HF Energy	-556.592230
Nuclear repulsion energy	244.962065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3039	21.52
2	A'	3146	3024	20.80
3	A'	3135	3014	40.12
4	A'	3060	2941	21.33
5	A'	3052	2934	33.67
6	A'	2717	2612	8.47
7	A'	1480	1423	6.99
8	A'	1466	1410	8.83
9	A'	1453	1396	0.35
10	A'	1398	1343	1.13
11	A'	1375	1322	10.05
12	A'	1259	1211	0.72
13	A'	1184	1138	42.43
14	A'	1043	1002	1.81
15	A'	940	903	0.29
16	A'	877	843	3.22
17	A'	839	806	1.33
18	A'	591	568	5.10
19	A'	371	356	1.15
20	A'	353	339	0.27
21	A'	285	274	0.41
22	A'	270	259	0.53
23	A"	3161	3038	17.48
24	A"	3156	3033	8.72
25	A"	3132	3010	0.77
26	A"	3049	2931	19.57
27	A"	1469	1412	6.97
28	A"	1449	1393	0.29
29	A"	1440	1384	0.00
30	A"	1376	1322	10.02
31	A"	1249	1201	4.36
32	A"	1033	993	0.20
33	A"	947	910	0.01
34	A"	933	897	0.27
35	A"	384	369	1.19
36	A"	303	292	10.17
37	A"	273	263	2.84
38	A"	264	254	3.27
39	A"	216	208	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	-0.010	0.000
S2	-1.498	0.094	0.000
C3	0.830	1.438	0.000
C4	0.830	-0.729	1.254
C5	0.830	-0.729	-1.254
H6	-1.721	-1.240	0.000
H7	1.929	1.463	0.000
H8	0.476	1.974	-0.890
H9	0.476	1.974	0.890
H10	1.931	-0.755	1.278
H11	1.931	-0.755	-1.278
H12	0.474	-0.222	2.159
H13	0.470	-1.767	1.280
H14	0.474	-0.222	-2.159
H15	0.470	-1.767	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8518	1.5251	1.5229	1.5229	2.4097	2.1590	2.1783	2.1783	2.1639	2.1639	2.1731	2.1765	2.1731	2.1765
S2	1.8518		2.6880	2.7692	2.7692	1.3527	3.6904	2.8678	2.8678	3.7558	3.7558	2.9409	2.9952	2.9409	2.9952
C3	1.5251	2.6880		2.5038	2.5038	3.6986	1.0993	1.0979	1.0979	2.7663	2.7663	2.7467	3.4692	2.7467	3.4692
C4	1.5229	2.7692	2.5038		2.5084	2.8881	2.7547	3.4686	2.7503	1.1009	2.7613	1.0968	1.0985	3.4692	2.7616
C5	1.5229	2.7692	2.5038	2.5084		2.8881	2.7547	2.7503	3.4686	2.7613	1.1009	3.4692	2.7616	1.0968	1.0985
H6	2.4097	1.3527	3.6986	2.8881	2.8881		4.5423	3.9940	3.9940	3.8988	3.8988	3.2428	2.5913	3.2428	2.5913
H7	2.1590	3.6904	1.0993	2.7547	2.7547	4.5423		1.7788	1.7788	2.5602	2.5602	3.1018	3.7682	3.1018	3.7682
H8	2.1783	2.8678	1.0979	3.4686	2.7503	3.9940	1.7788		1.7808	3.7768	3.1163	3.7581	4.3245	2.5362	3.7608
H9	2.1783	2.8678	1.0979	2.7503	3.4686	3.9940	1.7788	1.7808		3.1163	3.7768	2.5362	3.7608	3.7581	4.3245
H10	2.1639	3.7558	2.7663	1.1009	2.7613	3.8988	2.5602	3.7768	3.1163		2.5564	1.7837	1.7765	3.7711	3.1142
H11	2.1639	3.7558	2.7663	2.7613	1.1009	3.8988	2.5602	3.1163	3.7768	2.5564		3.7711	3.1142	1.7837	1.7765
H12	2.1731	2.9409	2.7467	1.0968	3.4692	3.2428	3.1018	3.7581	2.5362	1.7837	3.7711		1.7775	4.3184	3.7698
H13	2.1765	2.9952	3.4692	1.0985	2.7616	2.5913	3.7682	4.3245	3.7608	1.7765	3.1142	1.7775		3.7698	2.5592
H14	2.1731	2.9409	2.7467	3.4692	1.0968	3.2428	3.1018	2.5362	3.7581	3.7711	1.7837	4.3184	3.7698		1.7775
H15	2.1765	2.9952	3.4692	2.7616	1.0985	2.5913	3.7682	3.7608	4.3245	3.1142	1.7765	3.7698	2.5592	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.277	C1	C3	H7	109.637
C1	C3	H8	111.246	C1	C3	H9	111.246
C1	C4	H10	110.077	C1	C4	H12	111.048
C1	C4	H13	111.220	C1	C5	H11	110.077
C1	C5	H14	111.048	C1	C5	H15	111.220
S2	C1	C3	105.087	S2	C1	C4	109.904
S2	C1	C5	109.904	C3	C1	C4	110.456
C3	C1	C5	110.456	C4	C1	C5	110.883
H7	C3	H8	108.110	H7	C3	H9	108.110
H8	C3	H9	108.384	H10	C4	H12	108.510
H10	C4	H13	107.746	H11	C5	H14	108.510
H11	C5	H15	107.746	H12	C4	H13	108.130
H14	C5	H15	108.130

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

using model chemistry: B1B95/cc-pVDZ

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	-0.466
2	S	-0.079
3	C	0.043
4	C	0.063
5	C	0.063
6	H	0.076
7	H	0.034
8	H	0.041
9	H	0.041
10	H	0.029
11	H	0.029
12	H	0.039
13	H	0.025
14	H	0.039
15	H	0.025

	x	y	z	Total
	1.455	-0.748	0.000	1.636
CHELPG
AIM
ESP

	x	y	z
x	10.276	0.194	0.000
y	0.194	9.061	0.000
z	0.000	0.000	8.244

<r²>	164.171
(<r²>)^1/2	12.813

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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