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	hartrees
Energy at 0K	-554.899700
Energy at 298.15K	-554.910701
Nuclear repulsion energy	234.579285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	2951	33.71
2	A	3233	2942	37.11
3	A	3217	2928	81.10
4	A	3210	2922	48.26
5	A	3202	2915	9.19
6	A	3192	2905	31.63
7	A	3155	2872	32.13
8	A	3150	2867	3.65
9	A	3148	2865	26.37
10	A	2852	2596	6.27
11	A	1627	1481	11.24
12	A	1622	1476	3.50
13	A	1616	1471	3.76
14	A	1607	1462	1.69
15	A	1601	1457	2.79
16	A	1549	1410	6.44
17	A	1531	1394	4.32
18	A	1497	1362	2.37
19	A	1481	1348	1.93
20	A	1398	1273	25.47
21	A	1343	1222	3.35
22	A	1289	1173	6.41
23	A	1233	1122	2.71
24	A	1175	1069	2.48
25	A	1045	951	0.41
26	A	1038	944	0.07
27	A	1006	916	1.08
28	A	978	890	2.90
29	A	946	861	1.06
30	A	853	776	3.50
31	A	774	704	2.43
32	A	456	415	0.11
33	A	419	381	1.18
34	A	361	328	0.16
35	A	269	244	0.09
36	A	235	214	0.34
37	A	221	201	1.59
38	A	176	160	12.73
39	A	81	73	8.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.041	1.447	0.164
H2	0.168	2.051	-0.042
H3	1.220	1.476	1.235
H4	1.889	1.911	-0.326
S5	-1.909	0.065	-0.134
H6	-2.711	-0.804	0.472
C7	2.144	-0.803	-0.069
H8	2.054	-1.812	-0.454
H9	2.994	-0.337	-0.554
H10	2.365	-0.868	0.992
C11	-0.317	-0.698	0.346
H12	-0.341	-1.734	0.044
H13	-0.220	-0.658	1.423
C14	0.870	0.006	-0.317
H15	0.687	0.023	-1.388

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0820	1.0857	1.0838	3.2712	4.3864	2.5159	3.4680	2.7406	2.7916	2.5449	3.4705	2.7576	1.5286	2.1354
H2	1.0820		1.7514	1.7503	2.8747	4.0869	3.4711	4.3184	3.7351	3.7965	2.8179	3.8201	3.1040	2.1793	2.4881
H3	1.0857	1.7514		1.7529	3.6949	4.6079	2.7837	3.7897	3.1044	2.6202	2.8065	3.7633	2.5811	2.1662	3.0450
H4	1.0838	1.7503	1.7529		4.2271	5.4010	2.7374	3.7287	2.5150	3.1117	3.4820	4.2894	3.7557	2.1606	2.4770
S5	3.2712	2.8747	3.6949	4.2271		1.3290	4.1450	4.3962	4.9371	4.5163	1.8291	2.3925	2.4083	2.7850	2.8830
H6	4.3864	4.0869	4.6079	5.4010	1.3290		4.8853	4.9577	5.8155	5.1025	2.3997	2.5814	2.6708	3.7551	3.9612
C7	2.5159	3.4711	2.7837	2.7374	4.1450	4.8853		1.0840	1.0837	1.0856	2.4982	2.6568	2.7994	1.5294	2.1312
H8	3.4680	4.3184	3.7897	3.7287	4.3962	4.9577	1.0840		1.7521	1.7544	2.7394	2.4478	3.1664	2.1740	2.4713
H9	2.7406	3.7351	3.1044	2.5150	4.9371	5.8155	1.0837	1.7521		1.7516	3.4503	3.6655	3.7871	2.1649	2.4790
H10	2.7916	3.7965	2.6202	3.1117	4.5163	5.1025	1.0856	1.7544	1.7516		2.7633	2.9952	2.6285	2.1704	3.0443
C11	2.5449	2.8179	2.8065	3.4820	1.8291	2.3997	2.4982	2.7394	3.4503	2.7633		1.0801	1.0819	1.5309	2.1296
H12	3.4705	3.8201	3.7633	4.2894	2.3925	2.5814	2.6568	2.4478	3.6655	2.9952	1.0801		1.7539	2.1506	2.4891
H13	2.7576	3.1040	2.5811	3.7557	2.4083	2.6708	2.7994	3.1664	3.7871	2.6285	1.0819	1.7539		2.1578	3.0311
C14	1.5286	2.1793	2.1662	2.1606	2.7850	3.7551	1.5294	2.1740	2.1649	2.1704	1.5309	2.1506	2.1578		1.0862
H15	2.1354	2.4881	3.0450	2.4770	2.8830	3.9612	2.1312	2.4713	2.4790	3.0443	2.1296	2.4891	3.0311	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.719	C1	C14	C11	112.567
C1	C14	H15	108.315	H2	C1	H3	107.795
H2	C1	H4	107.828	H2	C1	C14	112.059
H3	C1	H4	107.794	H3	C1	C14	110.770
H4	C1	C14	110.434	S5	C11	H12	107.864
S5	C11	H13	108.928	S5	C11	C14	111.658
H6	S5	C11	97.646	C7	C14	C11	109.435
C7	C14	H15	107.934	H8	C7	H9	107.851
H8	C7	H10	107.923	H8	C7	C14	111.440
H9	C7	H10	107.693	H9	C7	C14	110.725
H10	C7	C14	111.053	C11	C14	H15	107.713
H12	C11	H13	108.438	H12	C11	C14	109.705
H13	C11	C14	110.164

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.298	-0.259	-0.523
2	H	0.117	0.077	0.161
3	H	0.088	0.038	0.121
4	H	0.102	0.035	0.106
5	S	-0.205	-0.379	-0.355
6	H	0.091	0.205	0.218
7	C	-0.305	-0.443	-0.587
8	H	0.102	0.080	0.121
9	H	0.104	0.092	0.136
10	H	0.092	0.091	0.142
11	C	-0.147	-0.253	-0.505
12	H	0.118	0.093	0.178
13	H	0.112	0.095	0.183
14	C	-0.090	0.602	0.615
15	H	0.120	-0.075	-0.012

	x	y	z	Total
	1.128	-1.096	0.654	1.703
CHELPG
AIM
ESP	1.137	-1.120	0.675	1.733

	x	y	z
x	11.487	-0.148	0.031
y	-0.148	9.084	-0.264
z	0.031	-0.264	8.040

<r²>	202.065
(<r²>)^1/2	14.215

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

using model chemistry: HF/cc-pVTZ

States and conformations

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