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	hartrees
Energy at 0K	-556.633005
Energy at 298.15K	-556.643699
Nuclear repulsion energy	235.174065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3003	31.00
2	A	3124	2999	35.00
3	A	3122	2997	29.53
4	A	3114	2990	34.14
5	A	3110	2986	9.85
6	A	3061	2939	33.37
7	A	3042	2921	22.06
8	A	3038	2917	23.74
9	A	3036	2915	2.96
10	A	2717	2609	5.61
11	A	1502	1442	10.48
12	A	1499	1439	10.69
13	A	1489	1429	4.10
14	A	1480	1421	0.36
15	A	1470	1411	4.17
16	A	1413	1357	10.11
17	A	1397	1341	8.47
18	A	1369	1314	2.10
19	A	1353	1299	2.32
20	A	1278	1227	26.36
21	A	1236	1186	5.93
22	A	1196	1149	4.69
23	A	1150	1104	3.53
24	A	1089	1045	5.49
25	A	982	943	2.02
26	A	969	930	0.83
27	A	928	891	1.72
28	A	906	870	2.40
29	A	876	841	3.00
30	A	808	775	3.53
31	A	734	704	1.71
32	A	413	396	0.11
33	A	384	368	1.32
34	A	331	318	0.17
35	A	243	233	0.10
36	A	224	215	4.16
37	A	208	199	7.94
38	A	193	186	10.72
39	A	96	92	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.977	1.445	0.164
H2	0.075	2.018	-0.054
H3	1.133	1.471	1.246
H4	1.820	1.951	-0.309
S5	-1.890	0.064	-0.120
H6	-2.683	-0.880	0.412
C7	2.160	-0.760	-0.056
H8	2.105	-1.785	-0.429
H9	3.008	-0.272	-0.540
H10	2.370	-0.802	1.016
C11	-0.301	-0.732	0.320
H12	-0.323	-1.764	-0.030
H13	-0.187	-0.730	1.406
C14	0.868	0.005	-0.325
H15	0.694	0.018	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0909	1.0938	1.0915	3.1943	4.3429	2.5119	3.4723	2.7510	2.7776	2.5292	3.4681	2.7616	1.5242	2.1409
H2	1.0909		1.7637	1.7650	2.7718	4.0280	3.4738	4.3277	3.7528	3.7905	2.8014	3.8039	3.1233	2.1806	2.4930
H3	1.0938	1.7637		1.7664	3.6037	4.5597	2.7802	3.7887	3.1216	2.5981	2.7878	3.7711	2.5719	2.1655	3.0568
H4	1.0915	1.7650	1.7664		4.1664	5.3679	2.7442	3.7492	2.5312	3.1046	3.4779	4.2987	3.7627	2.1664	2.4922
S5	3.1943	2.7718	3.6037	4.1664		1.3433	4.1328	4.4127	4.9266	4.4928	1.8308	2.4095	2.4209	2.7659	2.8866
H6	4.3429	4.0280	4.5597	5.3679	1.3433		4.8668	4.9448	5.8017	5.0896	2.3884	2.5585	2.6912	3.7334	3.9395
C7	2.5119	3.4738	2.7802	2.7442	4.1328	4.8668		1.0920	1.0916	1.0936	2.4894	2.6785	2.7648	1.5253	2.1395
H8	3.4723	4.3277	3.7887	3.7492	4.4127	4.9448	1.0920		1.7654	1.7676	2.7308	2.4609	3.1194	2.1787	2.4897
H9	2.7510	3.7528	3.1216	2.5312	4.9266	5.8017	1.0916	1.7654		1.7636	3.4494	3.6855	3.7685	2.1681	2.4873
H10	2.7776	3.7905	2.5981	3.1046	4.4928	5.0896	1.0936	1.7676	1.7636		2.7611	3.0452	2.5872	2.1695	3.0580
C11	2.5292	2.8014	2.7878	3.4779	1.8308	2.3884	2.4894	2.7308	3.4494	2.7611		1.0900	1.0922	1.5254	2.1294
H12	3.4681	3.8039	3.7711	4.2987	2.4095	2.5585	2.6785	2.4609	3.6855	3.0452	1.0900		1.7747	2.1539	2.4716
H13	2.7616	3.1233	2.5719	3.7627	2.4209	2.6912	2.7648	3.1194	3.7685	2.5872	1.0922	1.7747		2.1565	3.0409
C14	1.5242	2.1806	2.1655	2.1664	2.7659	3.7334	1.5253	2.1787	2.1681	2.1695	1.5254	2.1539	2.1565		1.0956
H15	2.1409	2.4930	3.0568	2.4922	2.8866	3.9395	2.1395	2.4897	2.4873	3.0580	2.1294	2.4716	3.0409	1.0956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.912	C1	C14	C11	112.061
C1	C14	H15	108.505	H2	C1	H3	107.668
H2	C1	H4	107.944	H2	C1	C14	111.926
H3	C1	H4	107.866	H3	C1	C14	110.536
H4	C1	C14	110.744	S5	C11	H12	108.490
S5	C11	H13	109.211	S5	C11	C14	110.671
H6	S5	C11	96.402	C7	C14	C11	109.372
C7	C14	H15	108.324	H8	C7	H9	107.896
H8	C7	H10	107.951	H8	C7	C14	111.623
H9	C7	H10	107.623	H9	C7	C14	110.800
H10	C7	C14	110.791	C11	C14	H15	107.537
H12	C11	H13	108.834	H12	C11	C14	109.760
H13	C11	C14	109.838

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

using model chemistry: B1B95/6-311G**

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	-0.305
2	H	0.144
3	H	0.121
4	H	0.125
5	S	-0.051
6	H	0.080
7	C	-0.312
8	H	0.123
9	H	0.129
10	H	0.121
11	C	-0.388
12	H	0.171
13	H	0.167
14	C	-0.284
15	H	0.160

	x	y	z	Total
	1.090	-1.154	0.588	1.692
CHELPG
AIM
ESP

	x	y	z
x	11.638	-0.124	0.019
y	-0.124	9.101	-0.346
z	0.019	-0.346	7.843

<r²>	199.760
(<r²>)^1/2	14.134

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

using model chemistry: B1B95/6-311G**

States and conformations

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