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	hartrees
Energy at 0K	-556.739749
Energy at 298.15K	-556.750337
HF Energy	-556.739749
Nuclear repulsion energy	233.916137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2986	26.78
2	A	3097	2981	31.69
3	A	3092	2977	38.28
4	A	3085	2970	31.94
5	A	3080	2965	7.35
6	A	3044	2930	31.47
7	A	3027	2913	21.59
8	A	3021	2908	22.36
9	A	3011	2898	3.47
10	A	2681	2581	4.67
11	A	1509	1453	11.11
12	A	1506	1450	6.91
13	A	1497	1441	3.81
14	A	1489	1434	0.67
15	A	1481	1425	3.42
16	A	1426	1372	7.13
17	A	1407	1354	6.44
18	A	1375	1323	2.49
19	A	1360	1309	0.63
20	A	1280	1232	20.36
21	A	1240	1193	3.33
22	A	1194	1150	5.89
23	A	1143	1100	3.00
24	A	1084	1043	3.14
25	A	973	936	0.90
26	A	969	933	0.25
27	A	938	903	1.40
28	A	903	869	1.46
29	A	879	846	1.95
30	A	793	763	2.62
31	A	722	695	1.78
32	A	424	408	0.11
33	A	391	376	0.96
34	A	336	323	0.11
35	A	246	237	0.14
36	A	220	212	0.08
37	A	203	196	1.48
38	A	154	148	8.05
39	A	74	71	8.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.032	1.452	0.162
H2	0.150	2.054	-0.054
H3	1.198	1.483	1.242
H4	1.887	1.929	-0.320
S5	-1.916	0.069	-0.125
H6	-2.718	-0.862	0.414
C7	2.159	-0.795	-0.064
H8	2.078	-1.816	-0.439
H9	3.015	-0.327	-0.554
H10	2.380	-0.847	1.005
C11	-0.315	-0.711	0.333
H12	-0.342	-1.750	0.006
H13	-0.208	-0.697	1.419
C14	0.876	0.005	-0.318
H15	0.699	0.020	-1.398

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0896	1.0930	1.0911	3.2684	4.4132	2.5238	3.4836	2.7584	2.7952	2.5537	3.4873	2.7813	1.5321	2.1439
H2	1.0896		1.7617	1.7618	2.8655	4.1163	3.4863	4.3410	3.7586	3.8093	2.8305	3.8357	3.1413	2.1897	2.4992
H3	1.0930	1.7617		1.7639	3.6829	4.6388	2.7960	3.8060	3.1309	2.6235	2.8160	3.7883	2.6005	2.1729	3.0596
H4	1.0911	1.7618	1.7639		4.2375	5.4340	2.7491	3.7518	2.5329	3.1151	3.4990	4.3133	3.7825	2.1729	2.4939
S5	3.2684	2.8655	3.6829	4.2375		1.3418	4.1661	4.4272	4.9648	4.5352	1.8389	2.4084	2.4268	2.7992	2.9083
H6	4.4132	4.1163	4.6388	5.4340	1.3418		4.9008	4.9632	5.8380	5.1317	2.4089	2.5685	2.7089	3.7687	3.9664
C7	2.5238	3.4863	2.7960	2.7491	4.1661	4.9008		1.0914	1.0912	1.0927	2.5073	2.6785	2.7948	1.5335	2.1399
H8	3.4836	4.3410	3.8060	3.7518	4.4272	4.9632	1.0914		1.7632	1.7654	2.7462	2.4613	3.1506	2.1855	2.4887
H9	2.7584	3.7586	3.1309	2.5329	4.9648	5.8380	1.0912	1.7632		1.7621	3.4671	3.6885	3.7965	2.1771	2.4895
H10	2.7952	3.8093	2.6235	3.1151	4.5352	5.1317	1.0927	1.7654	1.7621		2.7806	3.0370	2.6245	2.1769	3.0587
C11	2.5537	2.8305	2.8160	3.4990	1.8389	2.4089	2.5073	2.7462	3.4671	2.7806		1.0892	1.0912	1.5349	2.1354
H12	3.4873	3.8357	3.7883	4.3133	2.4084	2.5685	2.6785	2.4613	3.6885	3.0370	1.0892		1.7672	2.1606	2.4870
H13	2.7813	3.1413	2.6005	3.7825	2.4268	2.7089	2.7948	3.1506	3.7965	2.6245	1.0912	1.7672		2.1647	3.0452
C14	1.5321	2.1897	2.1729	2.1729	2.7992	3.7687	1.5335	2.1855	2.1771	2.1769	1.5349	2.1606	2.1647		1.0948
H15	2.1439	2.4992	3.0596	2.4939	2.9083	3.9664	2.1399	2.4887	2.4895	3.0587	2.1354	2.4870	3.0452	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.822	C1	C14	C11	112.744
C1	C14	H15	108.242	H2	C1	H3	107.640
H2	C1	H4	107.777	H2	C1	C14	112.168
H3	C1	H4	107.727	H3	C1	C14	110.619
H4	C1	C14	110.733	S5	C11	H12	107.921
S5	C11	H13	109.159	S5	C11	C14	111.821
H6	S5	C11	97.227	C7	C14	C11	109.599
C7	C14	H15	107.842	H8	C7	H9	107.777
H8	C7	H10	107.864	H8	C7	C14	111.626
H9	C7	H10	107.580	H9	C7	C14	110.965
H10	C7	C14	110.859	C11	C14	H15	107.406
H12	C11	H13	108.285	H12	C11	C14	109.686
H13	C11	C14	109.883

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.254
2	H	0.091
3	H	0.068
4	H	0.079
5	S	-0.199
6	H	0.093
7	C	-0.270
8	H	0.082
9	H	0.085
10	H	0.074
11	C	-0.140
12	H	0.103
13	H	0.093
14	C	0.050
15	H	0.046

	x	y	z	Total
	1.058	-1.013	0.531	1.558
CHELPG
AIM
ESP

	x	y	z
x	12.438	-0.148	0.036
y	-0.148	9.853	-0.239
z	0.036	-0.239	8.627

<r²>	202.575
(<r²>)^1/2	14.233

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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