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	hartrees
Energy at 0K	-551.905700
Energy at 298.15K	-551.916340
Nuclear repulsion energy	234.382979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3029	12.40
2	A	3067	3016	25.55
3	A	3064	3014	4.96
4	A	3055	3005	20.70
5	A	3050	3000	5.59
6	A	3007	2958	14.21
7	A	2987	2939	2.42
8	A	2972	2923	12.01
9	A	2971	2923	7.75
10	A	2412	2373	31.88
11	A	1504	1480	31.15
12	A	1502	1478	8.13
13	A	1487	1463	9.76
14	A	1479	1455	0.15
15	A	1454	1430	6.75
16	A	1403	1380	24.74
17	A	1385	1362	28.81
18	A	1353	1331	2.40
19	A	1325	1304	0.69
20	A	1244	1224	17.31
21	A	1234	1214	3.59
22	A	1195	1176	6.28
23	A	1143	1124	4.88
24	A	1071	1054	4.88
25	A	983	967	2.98
26	A	972	956	5.16
27	A	939	924	4.43
28	A	878	864	5.66
29	A	864	850	6.08
30	A	781	768	9.21
31	A	709	698	2.68
32	A	422	415	0.30
33	A	398	391	2.28
34	A	331	325	0.57
35	A	273	269	0.02
36	A	244	240	0.38
37	A	216	213	3.02
38	A	142	140	9.80
39	A	83	81	27.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.894	1.434	0.163
H2	-0.065	1.945	-0.041
H3	1.057	1.431	1.258
H4	1.709	2.009	-0.311
S5	-1.889	0.065	-0.097
H6	-2.696	-1.011	0.243
C7	2.196	-0.691	-0.042
H8	2.202	-1.734	-0.409
H9	3.037	-0.149	-0.511
H10	2.363	-0.704	1.052
C11	-0.248	-0.782	0.300
H12	-0.283	-1.814	-0.087
H13	-0.111	-0.792	1.397
C14	0.875	0.001	-0.351
H15	0.702	0.006	-1.447

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1058	1.1072	1.1044	3.1121	4.3443	2.5006	3.4741	2.7481	2.7420	2.4966	3.4636	2.7361	1.5219	2.1596
H2	1.1058		1.7916	1.7958	2.6196	3.9673	3.4733	4.3368	3.7724	3.7559	2.7544	3.7656	3.0914	2.1812	2.5147
H3	1.1072	1.7916		1.7944	3.5188	4.5916	2.7370	3.7556	3.0895	2.5111	2.7419	3.7599	2.5150	2.1603	3.0772
H4	1.1044	1.7958	1.7944		4.0952	5.3699	2.7574	3.7767	2.5424	3.1062	3.4635	4.3172	3.7518	2.1749	2.5134
S5	3.1121	2.6196	3.5188	4.0952		1.3876	4.1551	4.4799	4.9481	4.4712	1.8894	2.4720	2.4751	2.7762	2.9216
H6	4.3443	3.9673	4.5916	5.3699	1.3876		4.9115	4.9942	5.8468	5.1328	2.4600	2.5647	2.8393	3.7591	3.9288
C7	2.5006	3.4733	2.7370	2.7574	4.1551	4.9115		1.1052	1.1047	1.1069	2.4697	2.7224	2.7216	1.5237	2.1660
H8	3.4741	4.3368	3.7556	3.7767	4.4799	4.9942	1.1052		1.7940	1.7948	2.7222	2.5073	3.0825	2.1851	2.5205
H9	2.7481	3.7724	3.0895	2.5424	4.9481	5.8468	1.1047	1.7940		1.7904	3.4424	3.7385	3.7372	2.1735	2.5206
H10	2.7420	3.7559	2.5111	3.1062	4.4712	5.1328	1.1069	1.7948	1.7904		2.7178	3.0873	2.4998	2.1637	3.0832
C11	2.4966	2.7544	2.7419	3.4635	1.8894	2.4600	2.4697	2.7222	3.4424	2.7178		1.1029	1.1048	1.5163	2.1390
H12	3.4636	3.7656	3.7599	4.3172	2.4720	2.5647	2.7224	2.5073	3.7385	3.0873	1.1029		1.8104	2.1694	2.4761
H13	2.7361	3.0914	2.5150	3.7518	2.4751	2.8393	2.7216	3.0825	3.7372	2.4998	1.1048	1.8104		2.1582	3.0630
C14	1.5219	2.1812	2.1603	2.1749	2.7762	3.7591	1.5237	2.1851	2.1735	2.1637	1.5163	2.1694	2.1582		1.1086
H15	2.1596	2.5147	3.0772	2.5134	2.9216	3.9288	2.1660	2.5205	2.5206	3.0832	2.1390	2.4761	3.0630	1.1086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.379	C1	C14	C11	110.517
C1	C14	H15	109.358	H2	C1	H3	108.103
H2	C1	H4	108.680	H2	C1	C14	111.228
H3	C1	H4	108.450	H3	C1	C14	109.490
H4	C1	C14	110.807	S5	C11	H12	108.525
S5	C11	H13	108.659	S5	C11	C14	108.709
H6	S5	C11	96.086	C7	C14	C11	108.667
C7	C14	H15	109.739	H8	C7	H9	108.543
H8	C7	H10	108.456	H8	C7	C14	111.448
H9	C7	H10	108.097	H9	C7	C14	110.553
H10	C7	C14	109.656	C11	C14	H15	108.145
H12	C11	H13	110.175	H12	C11	C14	110.859
H13	C11	C14	109.859

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

using model chemistry: LSDA/3-21G

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	-0.603
2	H	0.242
3	H	0.208
4	H	0.213
5	S	-0.016
6	H	0.100
7	C	-0.594
8	H	0.211
9	H	0.219
10	H	0.209
11	C	-0.629
12	H	0.246
13	H	0.244
14	C	-0.282
15	H	0.233

	x	y	z	Total
	1.178	-1.530	0.543	2.006
CHELPG
AIM
ESP

	x	y	z
x	10.544	0.186	0.019
y	0.186	8.087	-0.313
z	0.019	-0.313	6.570

<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: LSDA/3-21G

States and conformations

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