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	hartrees
Energy at 0K	-552.034117
Energy at 298.15K	-552.044854
HF Energy	-552.034117
Nuclear repulsion energy	245.572675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3021	11.78
2	A'	3063	3008	11.04
3	A'	3049	2994	26.05
4	A'	2979	2925	9.27
5	A'	2969	2916	19.34
6	A'	2606	2559	12.45
7	A'	1505	1478	17.53
8	A'	1491	1464	18.63
9	A'	1474	1447	1.90
10	A'	1406	1381	7.99
11	A'	1377	1353	40.93
12	A'	1254	1232	1.73
13	A'	1193	1172	50.55
14	A'	1049	1031	2.51
15	A'	946	929	2.22
16	A'	876	860	4.90
17	A'	834	819	1.05
18	A'	597	586	3.86
19	A'	379	372	1.05
20	A'	363	357	0.38
21	A'	293	288	0.51
22	A'	277	272	0.81
23	A"	3074	3019	9.47
24	A"	3069	3014	3.68
25	A"	3044	2989	0.12
26	A"	2966	2912	8.86
27	A"	1494	1467	15.39
28	A"	1470	1444	1.15
29	A"	1461	1435	0.02
30	A"	1380	1355	36.09
31	A"	1245	1222	7.81
32	A"	1042	1024	0.20
33	A"	967	949	0.04
34	A"	940	923	1.79
35	A"	390	383	0.52
36	A"	306	300	4.84
37	A"	283	278	0.00
38	A"	256	251	8.06
39	A"	224	220	11.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.009	0.000
S2	-1.492	0.091	0.000
C3	0.828	1.435	0.000
C4	0.828	-0.725	1.250
C5	0.828	-0.725	-1.250
H6	-1.688	-1.256	0.000
H7	1.933	1.443	0.000
H8	0.469	1.968	-0.899
H9	0.469	1.968	0.899
H10	1.935	-0.734	1.265
H11	1.935	-0.734	-1.265
H12	0.458	-0.213	2.155
H13	0.471	-1.771	1.265
H14	0.458	-0.213	-2.155
H15	0.471	-1.771	-1.265

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8367	1.5238	1.5198	1.5198	2.3824	2.1540	2.1757	2.1757	2.1590	2.1590	2.1680	2.1732	2.1680	2.1732
S2	1.8367		2.6808	2.7579	2.7579	1.3612	3.6822	2.8598	2.8598	3.7445	3.7445	2.9221	2.9869	2.9221	2.9869
C3	1.5238	2.6808		2.4955	2.4955	3.6838	1.1058	1.1050	1.1050	2.7441	2.7441	2.7383	3.4655	2.7383	3.4655
C4	1.5198	2.7579	2.4955		2.5000	2.8586	2.7354	3.4638	2.7387	1.1075	2.7479	1.1037	1.1057	3.4633	2.7476
C5	1.5198	2.7579	2.4955	2.5000		2.8586	2.7354	2.7387	3.4638	2.7479	1.1075	3.4633	2.7476	1.1037	1.1057
H6	2.3824	1.3612	3.6838	2.8586	2.8586		4.5162	3.9820	3.9820	3.8725	3.8725	3.2152	2.5549	3.2152	2.5549
H7	2.1540	3.6822	1.1058	2.7354	2.7354	4.5162		1.7967	1.7967	2.5172	2.5172	3.0924	3.7507	3.0924	3.7507
H8	2.1757	2.8598	1.1050	3.4638	2.7387	3.9820	1.7967		1.7989	3.7590	3.0950	3.7533	4.3205	2.5164	3.7569
H9	2.1757	2.8598	1.1050	2.7387	3.4638	3.9820	1.7967	1.7989		3.0950	3.7590	2.5164	3.7569	3.7533	4.3205
H10	2.1590	3.7445	2.7441	1.1075	2.7479	3.8725	2.5172	3.7590	3.0950		2.5298	1.8015	1.7940	3.7617	3.1017
H11	2.1590	3.7445	2.7441	2.7479	1.1075	3.8725	2.5172	3.0950	3.7590	2.5298		3.7617	3.1017	1.8015	1.7940
H12	2.1680	2.9221	2.7383	1.1037	3.4633	3.2152	3.0924	3.7533	2.5164	1.8015	3.7617		1.7947	4.3106	3.7589
H13	2.1732	2.9869	3.4655	1.1057	2.7476	2.5549	3.7507	4.3205	3.7569	1.7940	3.1017	1.7947		3.7589	2.5307
H14	2.1680	2.9221	2.7383	3.4633	1.1037	3.2152	3.0924	2.5164	3.7533	3.7617	1.8015	4.3106	3.7589		1.7947
H15	2.1732	2.9869	3.4655	2.7476	1.1057	2.5549	3.7507	3.7569	4.3205	3.1017	1.7940	3.7589	2.5307	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.158	C1	C3	H7	108.957
C1	C3	H8	110.709	C1	C3	H9	110.709
C1	C4	H10	109.523	C1	C4	H12	110.450
C1	C4	H13	110.741	C1	C5	H11	109.523
C1	C5	H14	110.450	C1	C5	H15	110.741
S2	C1	C3	105.453	S2	C1	C4	110.149
S2	C1	C5	110.149	C3	C1	C4	110.152
C3	C1	C5	110.152	C4	C1	C5	110.663
H7	C3	H8	108.720	H7	C3	H9	108.720
H8	C3	H9	108.979	H10	C4	H12	109.121
H10	C4	H13	108.315	H11	C5	H14	109.121
H11	C5	H15	108.315	H12	C4	H13	108.644
H14	C5	H15	108.644

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

using model chemistry: LSDA/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	-0.303
2	S	-0.064
3	C	-0.593
4	C	-0.577
5	C	-0.577
6	H	0.139
7	H	0.219
8	H	0.228
9	H	0.228
10	H	0.212
11	H	0.212
12	H	0.229
13	H	0.209
14	H	0.229
15	H	0.209

	x	y	z	Total
	1.658	-0.879	0.000	1.877
CHELPG
AIM
ESP

	x	y	z
x	9.491	0.145	0.000
y	0.145	8.233	0.000
z	0.000	0.000	7.387

<r²>	163.248
(<r²>)^1/2	12.777

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

using model chemistry: LSDA/3-21G*

States and conformations

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