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	hartrees
Energy at 0K	-554.837650
Energy at 298.15K	-554.848651
Nuclear repulsion energy	233.708432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	2968	38.63
2	A	3266	2965	31.38
3	A	3249	2950	66.92
4	A	3242	2944	46.42
5	A	3236	2938	6.75
6	A	3209	2913	34.79
7	A	3174	2882	17.48
8	A	3172	2880	22.31
9	A	3167	2875	30.03
10	A	2857	2594	10.31
11	A	1608	1460	8.73
12	A	1602	1455	6.66
13	A	1596	1450	3.32
14	A	1586	1440	1.37
15	A	1580	1435	2.97
16	A	1533	1392	5.89
17	A	1520	1380	3.83
18	A	1489	1352	2.94
19	A	1470	1335	1.61
20	A	1385	1258	27.29
21	A	1332	1210	4.39
22	A	1284	1166	7.01
23	A	1232	1119	2.74
24	A	1168	1060	2.76
25	A	1044	948	0.39
26	A	1036	941	0.17
27	A	1000	908	1.12
28	A	977	887	3.41
29	A	940	853	1.26
30	A	856	777	3.85
31	A	772	701	2.98
32	A	456	414	0.12
33	A	420	382	1.18
34	A	362	329	0.21
35	A	271	246	0.07
36	A	237	215	0.46
37	A	222	201	1.65
38	A	180	163	15.15
39	A	83	76	8.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.043	1.450	0.166
H2	0.160	2.056	-0.036
H3	1.230	1.481	1.244
H4	1.893	1.921	-0.333
S5	-1.914	0.063	-0.139
H6	-2.716	-0.788	0.514
C7	2.149	-0.804	-0.072
H8	2.058	-1.819	-0.464
H9	3.005	-0.333	-0.561
H10	2.375	-0.874	0.996
C11	-0.316	-0.699	0.350
H12	-0.338	-1.745	0.049
H13	-0.221	-0.656	1.436
C14	0.873	0.007	-0.315
H15	0.686	0.024	-1.394

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0905	1.0942	1.0924	3.2812	4.3885	2.5216	3.4807	2.7489	2.8036	2.5490	3.4828	2.7648	1.5306	2.1434
H2	1.0905		1.7650	1.7639	2.8781	4.0812	3.4837	4.3363	3.7520	3.8150	2.8217	3.8343	3.1088	2.1871	2.4992
H3	1.0942	1.7650		1.7667	3.7161	4.6093	2.7926	3.8074	3.1150	2.6301	2.8175	3.7807	2.5896	2.1749	3.0620
H4	1.0924	1.7639	1.7667		4.2413	5.4126	2.7490	3.7463	2.5236	3.1318	3.4940	4.3085	3.7733	2.1692	2.4861
S5	3.2812	2.8781	3.7161	4.2413		1.3388	4.1558	4.4080	4.9534	4.5347	1.8373	2.4067	2.4220	2.7933	2.8874
H6	4.3885	4.0812	4.6093	5.4126	1.3388		4.9001	4.9807	5.8385	5.1138	2.4072	2.6054	2.6629	3.7675	3.9835
C7	2.5216	3.4837	2.7926	2.7490	4.1558	4.9001		1.0925	1.0922	1.0941	2.5031	2.6619	2.8133	1.5315	2.1385
H8	3.4807	4.3363	3.8074	3.7463	4.4080	4.9807	1.0925		1.7651	1.7680	2.7482	2.4510	3.1871	2.1824	2.4792
H9	2.7489	3.7520	3.1150	2.5236	4.9534	5.8385	1.0922	1.7651		1.7652	3.4627	3.6795	3.8079	2.1732	2.4895
H10	2.8036	3.8150	2.6301	3.1318	4.5347	5.1138	1.0941	1.7680	1.7652		2.7724	3.0023	2.6416	2.1794	3.0609
C11	2.5490	2.8217	2.8175	3.4940	1.8373	2.4072	2.5031	2.7482	3.4627	2.7724		1.0893	1.0912	1.5335	2.1367
H12	3.4828	3.8343	3.7807	4.3085	2.4067	2.6054	2.6619	2.4510	3.6795	3.0023	1.0893		1.7679	2.1603	2.5017
H13	2.7648	3.1088	2.5896	3.7733	2.4220	2.6629	2.8133	3.1871	3.8079	2.6416	1.0912	1.7679		2.1680	3.0482
C14	1.5306	2.1871	2.1749	2.1692	2.7933	3.7675	1.5315	2.1824	2.1732	2.1794	1.5335	2.1603	2.1680		1.0952
H15	2.1434	2.4992	3.0620	2.4861	2.8874	3.9835	2.1385	2.4792	2.4895	3.0609	2.1367	2.5017	3.0482	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.873	C1	C14	C11	112.580
C1	C14	H15	108.288	H2	C1	H3	107.778
H2	C1	H4	107.819	H2	C1	C14	112.019
H3	C1	H4	107.790	H3	C1	C14	110.810
H4	C1	C14	110.463	S5	C11	H12	107.893
S5	C11	H13	108.918	S5	C11	C14	111.609
H6	S5	C11	97.315	C7	C14	C11	109.502
C7	C14	H15	107.850	H8	C7	H9	107.787
H8	C7	H10	107.916	H8	C7	C14	111.455
H9	C7	H10	107.682	H9	C7	C14	110.730
H10	C7	C14	111.112	C11	C14	H15	107.574
H12	C11	H13	108.349	H12	C11	C14	109.746
H13	C11	C14	110.239

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	C	0.008	-0.221
2	H	0.047	0.065
3	H	0.026	0.029
4	H	0.030	0.029
5	S	-0.105	-0.375
6	H	0.071	0.212
7	C	0.005	-0.400
8	H	0.030	0.073
9	H	0.034	0.081
10	H	0.028	0.084
11	C	-0.096	-0.251
12	H	0.062	0.093
13	H	0.059	0.093
14	C	-0.230	0.552
15	H	0.032	-0.065

	x	y	z	Total
	1.038	-1.098	0.709	1.669
CHELPG
AIM
ESP

	x	y	z
x	10.703	-0.077	-0.055
y	-0.077	8.278	-0.386
z	-0.055	-0.386	7.300

<r²>	203.089
(<r²>)^1/2	14.251

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

using model chemistry: HF/cc-pVDZ

States and conformations

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