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	hartrees
Energy at 0K	-556.508368
Energy at 298.15K	-556.519209
HF Energy	-556.508368
Nuclear repulsion energy	234.708767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3001	20.05
2	A	3158	2990	27.81
3	A	3151	2984	36.07
4	A	3146	2979	15.71
5	A	3141	2975	9.83
6	A	3091	2927	29.19
7	A	3075	2912	18.38
8	A	3069	2907	8.80
9	A	3067	2904	11.45
10	A	2759	2613	18.78
11	A	1540	1458	14.58
12	A	1536	1454	2.58
13	A	1526	1445	4.31
14	A	1517	1437	0.46
15	A	1505	1426	4.63
16	A	1450	1373	9.24
17	A	1432	1356	6.11
18	A	1396	1322	3.24
19	A	1380	1307	2.98
20	A	1303	1234	28.42
21	A	1257	1190	5.39
22	A	1215	1151	4.57
23	A	1171	1109	2.89
24	A	1105	1047	3.07
25	A	1001	948	1.59
26	A	984	932	0.82
27	A	948	898	2.59
28	A	938	889	2.31
29	A	889	841	2.57
30	A	833	789	2.60
31	A	758	718	1.47
32	A	434	411	0.06
33	A	404	382	1.18
34	A	346	328	0.15
35	A	261	247	0.19
36	A	238	225	5.66
37	A	216	204	2.83
38	A	212	201	13.97
39	A	99	94	4.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.902	1.436	0.149
H2	0.006	1.997	-0.112
H3	1.016	1.425	1.236
H4	1.772	1.920	-0.296
S5	-1.704	0.041	-0.099
H6	-2.501	-0.537	0.392
C7	2.059	-0.771	0.008
H8	1.995	-1.795	-0.359
H9	2.931	-0.289	-0.437
H10	2.172	-0.786	1.092
C11	-0.428	-0.694	0.257
H12	-0.471	-1.721	-0.116
H13	-0.293	-0.714	1.345
C14	0.793	0.000	-0.366
H15	0.681	0.013	-1.451

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0890	1.0934	1.0904	2.9664	3.9412	2.4961	3.4478	2.7263	2.7269	2.5139	3.4532	2.7351	1.5291	2.1522
H2	1.0890		1.7793	1.7766	2.5980	3.6001	3.4486	4.2883	3.7258	3.7260	2.7511	3.7488	3.0921	2.1610	2.4863
H3	1.0934	1.7793		1.7791	3.3316	4.1150	2.7246	3.7245	3.0667	2.4991	2.7455	3.7341	2.5103	2.1561	3.0541
H4	1.0904	1.7766	1.7791		3.9561	4.9767	2.7239	3.7220	2.4986	3.0674	3.4615	4.2806	3.7278	2.1560	2.4816
S5	2.9664	2.5980	3.3316	3.9561		1.1004	3.8519	4.1379	4.6590	4.1387	1.5157	2.1516	2.1558	2.5121	2.7419
H6	3.9412	3.6001	4.1150	4.9767	1.1004		4.5828	4.7287	5.5004	4.7319	2.0834	2.4050	2.4112	3.4230	3.7184
C7	2.4961	3.4486	2.7246	2.7239	3.8519	4.5828		1.0889	1.0909	1.0899	2.5012	2.7057	2.7070	1.5291	2.1546
H8	3.4478	4.2883	3.7245	3.7220	4.1379	4.7287	1.0889		1.7746	1.7761	2.7315	2.4788	3.0512	2.1599	2.4870
H9	2.7263	3.7258	3.0667	2.4986	4.6590	5.5004	1.0909	1.7746		1.7775	3.4538	3.7050	3.7084	2.1581	2.4857
H10	2.7269	3.7260	2.4991	3.0674	4.1387	4.7319	1.0899	1.7761	1.7775		2.7324	3.0530	2.4796	2.1550	3.0537
C11	2.5139	2.7511	2.7455	3.4615	1.5157	2.0834	2.5012	2.7315	3.4538	2.7324		1.0937	1.0965	1.5372	2.1562
H12	3.4532	3.7488	3.7341	4.2806	2.1516	2.4050	2.7057	2.4788	3.7050	3.0530	1.0937		1.7843	2.1506	2.4734
H13	2.7351	3.0921	2.5103	3.7278	2.1558	2.4112	2.7070	3.0512	3.7084	2.4796	1.0965	1.7843		2.1493	3.0490
C14	1.5291	2.1610	2.1561	2.1560	2.5121	3.4230	1.5291	2.1599	2.1581	2.1550	1.5372	2.1506	2.1493		1.0905
H15	2.1522	2.4863	3.0541	2.4816	2.7419	3.7184	2.1546	2.4870	2.4857	3.0537	2.1562	2.4734	3.0490	1.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	109.413	C1	C14	C11	110.139
C1	C14	H15	109.349	H2	C1	H3	109.234
H2	C1	H4	109.216	H2	C1	C14	110.128
H3	C1	H4	109.113	H3	C1	C14	109.480
H4	C1	C14	109.651	S5	C11	H12	110.039
S5	C11	H13	110.201	S5	C11	C14	110.741
H6	S5	C11	104.450	C7	C14	C11	109.309
C7	C14	H15	109.526	H8	C7	H9	109.003
H8	C7	H10	109.205	H8	C7	C14	110.039
H9	C7	H10	109.196	H9	C7	C14	109.781
H10	C7	C14	109.598	C11	C14	H15	109.092
H12	C11	H13	109.107	H12	C11	C14	108.481
H13	C11	C14	108.219

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: M06-2X/6-31G*

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	-0.477
2	H	0.184
3	H	0.154
4	H	0.160
5	S	-0.086
6	H	0.099
7	C	-0.473
8	H	0.160
9	H	0.166
10	H	0.155
11	C	-0.434
12	H	0.187
13	H	0.181
14	C	-0.140
15	H	0.166

	x	y	z	Total
	1.051	-1.167	0.658	1.703
CHELPG
AIM
ESP

	x	y	z
x	10.592	-0.059	-0.041
y	-0.059	8.220	-0.240
z	-0.041	-0.240	7.348

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)