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	hartrees
Energy at 0K	-167.122197
Energy at 298.15K	-167.133110
Nuclear repulsion energy	168.841886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	2999	41.87
2	A	3297	2967	46.29
3	A	3280	2952	128.57
4	A	3273	2946	59.85
5	A	3267	2940	11.11
6	A	3262	2936	34.16
7	A	3222	2899	6.67
8	A	3195	2876	44.67
9	A	3188	2868	48.80
10	A	2711	2440	37.86
11	A	1658	1492	21.98
12	A	1651	1486	6.49
13	A	1644	1479	6.46
14	A	1640	1476	1.09
15	A	1629	1465	5.09
16	A	1578	1420	12.01
17	A	1559	1403	10.49
18	A	1517	1365	1.76
19	A	1500	1349	4.07
20	A	1432	1288	29.20
21	A	1367	1230	2.69
22	A	1315	1183	11.13
23	A	1254	1129	4.98
24	A	1201	1080	3.22
25	A	1063	956	0.47
26	A	1057	951	0.86
27	A	1034	930	2.52
28	A	968	871	1.69
29	A	959	863	6.41
30	A	843	758	6.76
31	A	743	668	7.39
32	A	460	414	0.30
33	A	422	380	1.83
34	A	357	322	0.67
35	A	263	236	0.32
36	A	230	207	0.97
37	A	220	198	2.21
38	A	157	141	22.39
39	A	80	72	18.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.598	1.455	0.150
H2	-0.258	2.074	-0.088
H3	0.741	1.482	1.227
H4	1.472	1.900	-0.313
S5	-2.413	0.152	-0.280
H6	-3.296	-0.686	0.311
C7	1.670	-0.833	-0.033
H8	1.574	-1.844	-0.415
H9	2.546	-0.386	-0.491
H10	1.848	-0.893	1.037
C11	-0.813	-0.672	0.296
H12	-0.862	-1.710	0.001
H13	-0.771	-0.610	1.374
C14	0.414	0.007	-0.338
H15	0.271	0.021	-1.413

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0825	1.0864	1.0848	3.3095	4.4463	2.5337	3.4869	2.7564	2.8041	2.5570	3.4886	2.7637	1.5395	2.1469
H2	1.0825		1.7542	1.7530	2.8942	4.1234	3.4885	4.3373	3.7518	3.8082	2.8279	3.8323	3.0992	2.1874	2.4996
H3	1.0864	1.7542		1.7554	3.7402	4.6724	2.7948	3.8019	3.1145	2.6273	2.8144	3.7758	2.5856	2.1751	3.0539
H4	1.0848	1.7530	1.7554		4.2609	5.4596	2.7549	3.7474	2.5327	3.1251	3.4943	4.3104	3.7657	2.1695	2.4872
S5	3.3095	2.8942	3.7402	4.2609		1.3524	4.2080	4.4612	4.9932	4.5813	1.8905	2.4395	2.4521	2.8313	2.9164
H6	4.4463	4.1234	4.6724	5.4596	1.3524		4.9797	5.0577	5.9040	5.1990	2.4830	2.6580	2.7401	3.8285	4.0235
C7	2.5337	3.4885	2.7948	2.7549	4.2080	4.9797		1.0851	1.0846	1.0862	2.5097	2.6799	2.8263	1.5419	2.1432
H8	3.4869	4.3373	3.8019	3.7474	4.4612	5.0577	1.0851		1.7539	1.7574	2.7522	2.4752	3.1972	2.1860	2.4848
H9	2.7564	3.7518	3.1145	2.5327	4.9932	5.9040	1.0846	1.7539		1.7539	3.4616	3.6892	3.8118	2.1740	2.4892
H10	2.8041	3.8082	2.6273	3.1251	4.5813	5.1990	1.0862	1.7574	1.7539		2.7709	3.0142	2.6561	2.1811	3.0541
C11	2.5570	2.8279	2.8144	3.4943	1.8905	2.4830	2.5097	2.7522	3.4616	2.7709		1.0793	1.0802	1.5383	2.1392
H12	3.4886	3.8323	3.7758	4.3104	2.4395	2.6580	2.6799	2.4752	3.6892	3.0142	1.0793		1.7605	2.1652	2.5060
H13	2.7637	3.0992	2.5856	3.7657	2.4521	2.7401	2.8263	3.1972	3.8118	2.6561	1.0802	1.7605		2.1709	3.0415
C14	1.5395	2.1874	2.1751	2.1695	2.8313	3.8285	1.5419	2.1860	2.1740	2.1811	1.5383	2.1652	2.1709		1.0853
H15	2.1469	2.4996	3.0539	2.4872	2.9164	4.0235	2.1432	2.4848	2.4892	3.0541	2.1392	2.5060	3.0415	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.625	C1	C14	C11	112.359
C1	C14	H15	108.516	H2	C1	H3	107.959
H2	C1	H4	107.962	H2	C1	C14	111.895
H3	C1	H4	107.896	H3	C1	C14	110.669
H4	C1	C14	110.321	S5	C11	H12	107.284
S5	C11	H13	108.147	S5	C11	C14	110.910
H6	S5	C11	98.570	C7	C14	C11	109.133
C7	C14	H15	108.076	H8	C7	H9	107.868
H8	C7	H10	108.065	H8	C7	C14	111.454
H9	C7	H10	107.795	H9	C7	C14	110.525
H10	C7	C14	110.992	C11	C14	H15	108.004
H12	C11	H13	109.217	H12	C11	C14	110.394
H13	C11	C14	110.789

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

using model chemistry: HF/LANL2DZ

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	-0.546
2	H	0.201
3	H	0.159
4	H	0.173
5	S	-0.041
6	H	0.059
7	C	-0.558
8	H	0.174
9	H	0.182
10	H	0.164
11	C	-0.587
12	H	0.221
13	H	0.210
14	C	0.011
15	H	0.179

	x	y	z	Total
	1.293	-1.470	0.958	2.180
CHELPG
AIM
ESP

	x	y	z
x	10.496	-0.304	0.195
y	-0.304	7.614	-0.746
z	0.195	-0.746	6.456

<r²>	159.102
(<r²>)^1/2	12.614

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

using model chemistry: HF/LANL2DZ

States and conformations

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