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	hartrees
Energy at 0K	-554.892106
Energy at 298.15K	-554.903113
Nuclear repulsion energy	234.755045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2944	28.88
2	A	3230	2935	37.57
3	A	3216	2922	79.04
4	A	3209	2916	44.31
5	A	3201	2909	9.00
6	A	3189	2897	30.04
7	A	3154	2866	28.77
8	A	3147	2860	17.04
9	A	3146	2859	14.22
10	A	2860	2598	3.96
11	A	1627	1479	11.92
12	A	1622	1474	3.59
13	A	1616	1468	4.06
14	A	1607	1460	1.74
15	A	1601	1455	2.75
16	A	1548	1407	6.44
17	A	1531	1391	4.37
18	A	1496	1359	2.40
19	A	1480	1345	1.86
20	A	1397	1269	25.32
21	A	1342	1219	3.29
22	A	1288	1170	6.55
23	A	1232	1120	2.91
24	A	1174	1067	2.35
25	A	1046	951	0.46
26	A	1037	942	0.08
27	A	1005	913	1.05
28	A	980	890	2.61
29	A	945	858	1.11
30	A	853	775	3.31
31	A	775	704	2.43
32	A	455	414	0.11
33	A	419	381	1.21
34	A	361	328	0.15
35	A	269	245	0.08
36	A	237	215	0.36
37	A	222	202	1.51
38	A	178	162	12.38
39	A	84	77	8.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.036	1.447	0.164
H2	0.164	2.051	-0.049
H3	1.208	1.478	1.235
H4	1.887	1.912	-0.322
S5	-1.905	0.066	-0.131
H6	-2.708	-0.816	0.448
C7	2.144	-0.800	-0.066
H8	2.057	-1.811	-0.450
H9	2.995	-0.334	-0.550
H10	2.362	-0.864	0.995
C11	-0.318	-0.700	0.342
H12	-0.343	-1.735	0.034
H13	-0.218	-0.667	1.419
C14	0.869	0.006	-0.319
H15	0.689	0.023	-1.390

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0822	1.0858	1.0839	3.2628	4.3845	2.5164	3.4686	2.7419	2.7912	2.5451	3.4709	2.7602	1.5290	2.1363
H2	1.0822		1.7516	1.7499	2.8685	4.0884	3.4719	4.3194	3.7358	3.7974	2.8203	3.8209	3.1124	2.1802	2.4881
H3	1.0858	1.7516		1.7532	3.6811	4.6062	2.7857	3.7912	3.1084	2.6215	2.8053	3.7645	2.5818	2.1669	3.0461
H4	1.0839	1.7499	1.7532		4.2216	5.3989	2.7367	3.7289	2.5152	3.1093	3.4824	4.2897	3.7566	2.1609	2.4790
S5	3.2628	2.8685	3.6811	4.2216		1.3259	4.1414	4.3953	4.9340	4.5101	1.8242	2.3893	2.4052	2.7810	2.8842
H6	4.3845	4.0884	4.6062	5.3989	1.3259		4.8798	4.9499	5.8098	5.1000	2.3949	2.5708	2.6769	3.7497	3.9531
C7	2.5164	3.4719	2.7857	2.7367	4.1414	4.8798		1.0841	1.0838	1.0857	2.4985	2.6594	2.7941	1.5297	2.1322
H8	3.4686	4.3194	3.7912	3.7289	4.3953	4.9499	1.0841		1.7521	1.7546	2.7392	2.4496	3.1590	2.1743	2.4726
H9	2.7419	3.7358	3.1084	2.5152	4.9340	5.8098	1.0838	1.7521		1.7518	3.4509	3.6671	3.7832	2.1653	2.4796
H10	2.7912	3.7974	2.6215	3.1093	4.5101	5.1000	1.0857	1.7546	1.7518		2.7638	3.0005	2.6223	2.1708	3.0454
C11	2.5451	2.8203	2.8053	3.4824	1.8242	2.3949	2.4985	2.7392	3.4509	2.7638		1.0803	1.0821	1.5315	2.1307
H12	3.4709	3.8209	3.7645	4.2897	2.3893	2.5708	2.6594	2.4496	3.6671	3.0005	1.0803		1.7541	2.1506	2.4867
H13	2.7602	3.1124	2.5818	3.7566	2.4052	2.6769	2.7941	3.1590	3.7832	2.6223	1.0821	1.7541		2.1576	3.0319
C14	1.5290	2.1802	2.1669	2.1609	2.7810	3.7497	1.5297	2.1743	2.1653	2.1708	1.5315	2.1506	2.1576		1.0866
H15	2.1363	2.4881	3.0461	2.4790	2.8842	3.9531	2.1322	2.4726	2.4796	3.0454	2.1307	2.4867	3.0319	1.0866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.711	C1	C14	C11	112.530
C1	C14	H15	108.339	H2	C1	H3	107.787
H2	C1	H4	107.774	H2	C1	C14	112.087
H3	C1	H4	107.809	H3	C1	C14	110.796
H4	C1	C14	110.425	S5	C11	H12	107.943
S5	C11	H13	109.018	S5	C11	C14	111.646
H6	S5	C11	97.720	C7	C14	C11	109.406
C7	C14	H15	107.970	H8	C7	H9	107.839
H8	C7	H10	107.927	H8	C7	C14	111.437
H9	C7	H10	107.700	H9	C7	C14	110.725
H10	C7	C14	111.058	C11	C14	H15	107.732
H12	C11	H13	108.417	H12	C11	C14	109.645
H13	C11	C14	110.090

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.404
2	H	0.139
3	H	0.135
4	H	0.123
5	S	-0.383
6	H	0.127
7	C	-0.372
8	H	0.123
9	H	0.126
10	H	0.137
11	C	-0.324
12	H	0.133
13	H	0.155
14	C	0.178
15	H	0.105

	x	y	z	Total
	1.178	-1.090	0.632	1.725
CHELPG
AIM
ESP

	x	y	z
x	11.896	-0.189	0.071
y	-0.189	9.621	-0.006
z	0.071	-0.006	8.774

<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: HF/6-311+G(3df,2p)

States and conformations

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