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	hartrees
Energy at 0K	-556.638595
Energy at 298.15K	-556.649105
HF Energy	-556.638595
Nuclear repulsion energy	233.579232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3009	31.32
2	A	3050	3003	34.45
3	A	3046	3000	41.37
4	A	3039	2993	32.57
5	A	3034	2988	10.35
6	A	2991	2946	35.33
7	A	2975	2930	25.29
8	A	2970	2924	28.14
9	A	2961	2916	4.00
10	A	2639	2598	5.21
11	A	1479	1457	11.29
12	A	1476	1453	5.10
13	A	1466	1444	3.41
14	A	1458	1436	0.48
15	A	1447	1425	3.09
16	A	1393	1371	6.28
17	A	1372	1351	5.21
18	A	1342	1321	2.76
19	A	1327	1306	0.70
20	A	1248	1229	21.93
21	A	1214	1196	3.58
22	A	1169	1151	5.13
23	A	1117	1100	2.86
24	A	1061	1045	2.68
25	A	952	938	1.14
26	A	949	935	0.49
27	A	918	904	1.51
28	A	880	866	1.37
29	A	859	846	1.88
30	A	773	761	3.13
31	A	703	692	2.95
32	A	418	411	0.14
33	A	385	379	1.05
34	A	331	326	0.15
35	A	241	238	0.16
36	A	213	210	0.12
37	A	199	196	1.41
38	A	150	148	7.93
39	A	78	77	7.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.000	1.453	0.164
H2	0.102	2.037	-0.057
H3	1.157	1.480	1.249
H4	1.852	1.949	-0.312
S5	-1.910	0.067	-0.121
H6	-2.701	-0.896	0.392
C7	2.170	-0.775	-0.060
H8	2.103	-1.802	-0.435
H9	3.021	-0.290	-0.547
H10	2.382	-0.821	1.015
C11	-0.302	-0.728	0.327
H12	-0.331	-1.765	-0.015
H13	-0.193	-0.719	1.416
C14	0.876	0.006	-0.325
H15	0.699	0.020	-1.409

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0938	1.0968	1.0948	3.2360	4.3896	2.5265	3.4888	2.7623	2.7938	2.5451	3.4875	2.7767	1.5326	2.1492
H2	1.0938		1.7693	1.7707	2.8166	4.0819	3.4904	4.3457	3.7653	3.8099	2.8202	3.8269	3.1390	2.1897	2.5003
H3	1.0968	1.7693		1.7721	3.6443	4.6114	2.7969	3.8081	3.1361	2.6167	2.8022	3.7874	2.5856	2.1746	3.0670
H4	1.0948	1.7707	1.7721		4.2111	5.4149	2.7546	3.7617	2.5373	3.1170	3.4948	4.3189	3.7801	2.1749	2.5011
S5	3.2360	2.8166	3.6443	4.2111		1.3476	4.1659	4.4382	4.9625	4.5278	1.8487	2.4205	2.4349	2.7937	2.9100
H6	4.3896	4.0819	4.6114	5.4149	1.3476		4.8925	4.9581	5.8301	5.1216	2.4057	2.5560	2.7148	3.7574	3.9547
C7	2.5265	3.4904	2.7969	2.7546	4.1659	4.8925		1.0952	1.0949	1.0967	2.5017	2.6901	2.7860	1.5346	2.1485
H8	3.4888	4.3457	3.8081	3.7617	4.4382	4.9581	1.0952		1.7721	1.7733	2.7421	2.4710	3.1421	2.1882	2.4980
H9	2.7623	3.7653	3.1361	2.5373	4.9625	5.8301	1.0949	1.7721		1.7697	3.4638	3.7012	3.7908	2.1773	2.4963
H10	2.7938	3.8099	2.6167	3.1170	4.5278	5.1216	1.0967	1.7733	1.7697		2.7725	3.0526	2.6081	2.1793	3.0688
C11	2.5451	2.8202	2.8022	3.4948	1.8487	2.4057	2.5017	2.7421	3.4638	2.7725		1.0927	1.0950	1.5328	2.1385
H12	3.4875	3.8269	3.7874	4.3189	2.4205	2.5560	2.6901	2.4710	3.7012	3.0526	1.0927		1.7784	2.1657	2.4882
H13	2.7767	3.1390	2.5856	3.7801	2.4349	2.7148	2.7860	3.1421	3.7908	2.6081	1.0950	1.7784		2.1678	3.0535
C14	1.5326	2.1897	2.1746	2.1749	2.7937	3.7574	1.5346	2.1882	2.1773	2.1793	1.5328	2.1657	2.1678		1.0984
H15	2.1492	2.5003	3.0670	2.5011	2.9100	3.9547	2.1485	2.4980	2.4963	3.0688	2.1385	2.4882	3.0535	1.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.922	C1	C14	C11	112.259
C1	C14	H15	108.414	H2	C1	H3	107.741
H2	C1	H4	108.011	H2	C1	C14	111.885
H3	C1	H4	107.922	H3	C1	C14	110.498
H4	C1	C14	110.638	S5	C11	H12	107.978
S5	C11	H13	108.905	S5	C11	C14	111.072
H6	S5	C11	96.380	C7	C14	C11	109.293
C7	C14	H15	108.228	H8	C7	H9	108.023
H8	C7	H10	108.005	H8	C7	C14	111.535
H9	C7	H10	107.707	H9	C7	C14	110.688
H10	C7	C14	110.740	C11	C14	H15	107.585
H12	C11	H13	108.757	H12	C11	C14	110.017
H13	C11	C14	110.052

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.682
2	H	0.151
3	H	0.134
4	H	0.104
5	S	-0.301
6	H	-0.015
7	C	-0.716
8	H	0.099
9	H	0.101
10	H	0.139
11	C	-0.288
12	H	0.136
13	H	0.142
14	C	0.820
15	H	0.176

	x	y	z	Total
	1.163	-1.003	0.471	1.606
CHELPG
AIM
ESP

	x	y	z
x	13.471	-0.157	0.052
y	-0.157	10.853	0.007
z	0.052	0.007	9.861

<r²>	202.756
(<r²>)^1/2	14.239

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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