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	hartrees
Energy at 0K	-517.294281
Energy at 298.15K	-517.302901
Nuclear repulsion energy	170.351927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3022	17.85
2	A'	3126	2993	48.84
3	A'	3070	2940	4.65
4	A'	3048	2919	28.99
5	A'	2711	2596	4.56
6	A'	1495	1432	4.27
7	A'	1489	1426	11.13
8	A'	1407	1348	2.94
9	A'	1291	1236	16.05
10	A'	1187	1136	3.33
11	A'	1105	1058	21.93
12	A'	910	871	1.70
13	A'	872	835	7.97
14	A'	629	602	5.02
15	A'	396	380	0.44
16	A'	325	312	0.21
17	A'	263	251	0.06
18	A"	3154	3021	11.64
19	A"	3120	2988	0.00
20	A"	3045	2916	16.19
21	A"	1478	1415	3.00
22	A"	1474	1412	0.12
23	A"	1390	1331	5.79
24	A"	1324	1268	1.36
25	A"	1145	1096	1.00
26	A"	953	913	0.01
27	A"	924	885	1.29
28	A"	332	318	8.17
29	A"	272	261	9.41
30	A"	240	230	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.412	0.383	0.000
S2	0.054	-1.384	0.000
H3	-1.505	0.332	0.000
H4	1.383	-1.184	0.000
C5	0.054	1.089	1.264
C6	0.054	1.089	-1.264
H7	1.147	1.117	1.309
H8	1.147	1.117	-1.309
H9	-0.306	2.122	1.279
H10	-0.307	0.580	2.158
H11	-0.306	2.122	-1.279
H12	-0.307	0.580	-2.158

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8281	1.0945	2.3826	1.5206	1.5206	2.1629	2.1629	2.1609	2.1697	2.1609	2.1697
S2	1.8281		2.3192	1.3433	2.7773	2.7773	3.0266	3.0266	3.7496	2.9408	3.7496	2.9408
H3	1.0945	2.3192		3.2616	2.1451	2.1451	3.0592	3.0592	2.5052	2.4808	2.5052	2.4808
H4	2.3826	1.3433	3.2616		2.9202	2.9202	2.6572	2.6572	3.9264	3.2598	3.9264	3.2598
C5	1.5206	2.7773	2.1451	2.9202		2.5282	1.0936	2.7951	1.0944	1.0903	2.7686	3.4788
C6	1.5206	2.7773	2.1451	2.9202	2.5282		2.7951	1.0936	2.7686	3.4788	1.0944	1.0903
H7	2.1629	3.0266	3.0592	2.6572	1.0936	2.7951		2.6172	1.7669	1.7673	3.1333	3.7974
H8	2.1629	3.0266	3.0592	2.6572	2.7951	1.0936	2.6172		3.1333	3.7974	1.7669	1.7673
H9	2.1609	3.7496	2.5052	3.9264	1.0944	2.7686	1.7669	3.1333		1.7747	2.5582	3.7673
H10	2.1697	2.9408	2.4808	3.2598	1.0903	3.4788	1.7673	3.7974	1.7747		3.7673	4.3166
H11	2.1609	3.7496	2.5052	3.9264	2.7686	1.0944	3.1333	1.7669	2.5582	3.7673		1.7747
H12	2.1697	2.9408	2.4808	3.2598	3.4788	1.0903	3.7974	1.7673	3.7673	4.3166	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.194	C1	C5	H7	110.595
C1	C5	H9	110.387	C1	C5	H10	111.340
C1	C6	H8	110.595	C1	C6	H11	110.387
C1	C6	H12	111.340	S2	C1	H3	102.093
S2	C1	C5	111.735	S2	C1	C6	111.735
H3	C1	C5	109.132	H3	C1	C6	109.132
C5	C1	C6	112.462	H7	C5	H9	107.712
H7	C5	H10	108.043	H8	C6	H11	107.712
H8	C6	H12	108.043	H9	C5	H10	108.652
H11	C6	H12	108.652

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.033
2	S	-0.275
3	H	0.134
4	H	0.162
5	C	-0.393
6	C	-0.393
7	H	0.128
8	H	0.128
9	H	0.127
10	H	0.145
11	H	0.127
12	H	0.145

	x	y	z	Total
	0.299	1.748	0.000	1.773
CHELPG
AIM
ESP

	x	y	z
x	6.825	-0.326	0.000
y	-0.326	8.766	0.000
z	0.000	0.000	7.203

<r²>	124.189
(<r²>)^1/2	11.144

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)