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	hartrees
Energy at 0K	-556.211726
Energy at 298.15K	-556.222190
HF Energy	-556.211726
Nuclear repulsion energy	232.658639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3015	27.23
2	A	3058	3008	30.64
3	A	3054	3003	57.04
4	A	3048	2998	11.85
5	A	3044	2994	1.53
6	A	2989	2940	35.15
7	A	2980	2930	18.77
8	A	2975	2926	21.35
9	A	2965	2916	4.93
10	A	2618	2575	24.95
11	A	1490	1466	11.10
12	A	1487	1462	6.96
13	A	1476	1452	3.11
14	A	1468	1444	0.50
15	A	1456	1432	4.09
16	A	1398	1375	7.74
17	A	1378	1356	6.63
18	A	1344	1322	2.94
19	A	1328	1306	2.03
20	A	1253	1232	28.71
21	A	1215	1195	4.53
22	A	1173	1153	5.37
23	A	1126	1108	3.55
24	A	1066	1049	3.63
25	A	960	944	2.00
26	A	951	935	1.44
27	A	914	899	1.99
28	A	886	871	2.07
29	A	861	847	3.04
30	A	784	771	3.34
31	A	713	702	2.21
32	A	414	407	0.15
33	A	382	376	1.26
34	A	327	322	0.18
35	A	248	244	0.06
36	A	224	220	0.17
37	A	201	198	2.03
38	A	151	149	11.43
39	A	72	71	13.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.010	1.459	0.168
H2	0.105	2.052	-0.046
H3	1.179	1.486	1.260
H4	1.865	1.957	-0.319
S5	-1.913	0.063	-0.131
H6	-2.709	-0.854	0.480
C7	2.169	-0.785	-0.064
H8	2.100	-1.815	-0.454
H9	3.029	-0.295	-0.551
H10	2.386	-0.844	1.017
C11	-0.308	-0.724	0.334
H12	-0.321	-1.777	0.006
H13	-0.194	-0.701	1.432
C14	0.875	0.008	-0.324
H15	0.693	0.025	-1.416

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1026	1.1049	1.1034	3.2523	4.3898	2.5364	3.5067	2.7700	2.8145	2.5552	3.5024	2.7771	1.5382	2.1602
H2	1.1026		1.7831	1.7841	2.8342	4.0786	3.5082	4.3705	3.7833	3.8370	2.8319	3.8525	3.1391	2.2016	2.5162
H3	1.1049	1.7831		1.7846	3.6768	4.6041	2.8088	3.8320	3.1422	2.6355	2.8201	3.8037	2.5884	2.1876	3.0871
H4	1.1034	1.7841	1.7846		4.2302	5.4275	2.7697	3.7812	2.5448	3.1468	3.5121	4.3386	3.7909	2.1858	2.5117
S5	3.2523	2.8342	3.6768	4.2302		1.3592	4.1696	4.4429	4.9728	4.5412	1.8469	2.4367	2.4459	2.7948	2.9057
H6	4.3898	4.0786	4.6041	5.4275	1.3592		4.9084	4.9923	5.8565	5.1228	2.4083	2.6029	2.6932	3.7722	3.9921
C7	2.5364	3.5082	2.8088	2.7697	4.1696	4.9084		1.1038	1.1032	1.1049	2.5098	2.6816	2.7981	1.5399	2.1587
H8	3.5067	4.3705	3.8320	3.7812	4.4429	4.9923	1.1038		1.7841	1.7860	2.7593	2.4655	3.1722	2.2006	2.5078
H9	2.7700	3.7833	3.1422	2.5448	4.9728	5.8565	1.1032	1.7841		1.7823	3.4794	3.7058	3.8062	2.1875	2.5114
H10	2.8145	3.8370	2.6355	3.1468	4.5412	5.1228	1.1049	1.7860	1.7823		2.7821	3.0367	2.6169	2.1932	3.0890
C11	2.5552	2.8319	2.8201	3.5121	1.8469	2.4083	2.5098	2.7593	3.4794	2.7821		1.1027	1.1042	1.5388	2.1505
H12	3.5024	3.8525	3.8037	4.3386	2.4367	2.6029	2.6816	2.4655	3.7058	3.0367	1.1027		1.7905	2.1736	2.5091
H13	2.7771	3.1391	2.5884	3.7909	2.4459	2.6932	2.7981	3.1722	3.8062	2.6169	1.1042	1.7905		2.1747	3.0698
C14	1.5382	2.2016	2.1876	2.1858	2.7948	3.7722	1.5399	2.2006	2.1875	2.1932	1.5388	2.1736	2.1747		1.1068
H15	2.1602	2.5162	3.0871	2.5117	2.9057	3.9921	2.1587	2.5078	2.5114	3.0890	2.1505	2.5091	3.0698	1.1068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.976	C1	C14	C11	112.280
C1	C14	H15	108.415	H2	C1	H3	107.753
H2	C1	H4	107.948	H2	C1	C14	111.904
H3	C1	H4	107.828	H3	C1	C14	110.654
H4	C1	C14	110.600	S5	C11	H12	108.765
S5	C11	H13	109.362	S5	C11	C14	110.947
H6	S5	C11	96.193	C7	C14	C11	109.214
C7	C14	H15	108.185	H8	C7	H9	107.882
H8	C7	H10	107.928	H8	C7	C14	111.633
H9	C7	H10	107.638	H9	C7	C14	110.625
H10	C7	C14	110.977	C11	C14	H15	107.628
H12	C11	H13	108.450	H12	C11	C14	109.636
H13	C11	C14	109.636

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.483
2	H	0.183
3	H	0.155
4	H	0.157
5	S	-0.101
6	H	0.103
7	C	-0.481
8	H	0.157
9	H	0.163
10	H	0.156
11	C	-0.430
12	H	0.184
13	H	0.181
14	C	-0.105
15	H	0.161

	x	y	z	Total
	1.108	-1.200	0.630	1.750
CHELPG
AIM
ESP

	x	y	z
x	10.966	-0.023	-0.031
y	-0.023	8.511	-0.237
z	-0.031	-0.237	7.425

<r²>	203.392
(<r²>)^1/2	14.262

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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