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	hartrees
Energy at 0K	-556.647977
Energy at 298.15K	-556.658742
Nuclear repulsion energy	236.917262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3026	17.92
2	A	3151	3019	20.02
3	A	3134	3003	38.04
4	A	3125	2994	28.22
5	A	3086	2957	20.14
6	A	3066	2938	6.26
7	A	3056	2928	24.24
8	A	3049	2922	39.90
9	A	3038	2912	18.61
10	A	2694	2582	3.10
11	A	1485	1423	5.22
12	A	1475	1413	7.82
13	A	1473	1412	4.56
14	A	1470	1408	9.75
15	A	1459	1398	0.89
16	A	1397	1339	10.58
17	A	1394	1336	2.89
18	A	1371	1314	1.35
19	A	1316	1261	12.38
20	A	1294	1240	0.56
21	A	1262	1210	4.97
22	A	1181	1132	1.91
23	A	1136	1088	1.32
24	A	1112	1065	7.87
25	A	1056	1012	0.67
26	A	1005	963	6.86
27	A	967	927	2.84
28	A	868	832	2.72
29	A	858	822	4.99
30	A	783	750	7.25
31	A	616	591	4.03
32	A	458	439	0.27
33	A	376	361	0.64
34	A	332	318	0.85
35	A	252	241	0.06
36	A	231	221	0.80
37	A	217	207	3.38
38	A	205	197	11.10
39	A	111	106	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.977	-1.208	-0.007
H2	1.198	-1.005	1.314
C3	1.206	1.565	-0.014
H4	1.402	1.606	1.066
H5	0.787	2.536	-0.316
C6	0.231	0.444	-0.344
H7	0.078	0.411	-1.433
C8	-1.123	0.632	0.337
H9	-1.447	1.667	0.142
H10	-0.983	0.558	1.426
C11	-2.208	-0.332	-0.118
H12	-2.397	-0.231	-1.196
H13	-1.920	-1.371	0.078
H14	-3.151	-0.132	0.405
H15	2.163	1.424	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3548	2.7828	3.0411	3.7613	1.8437	2.3373	2.8132	3.7632	3.0023	3.3052	3.7078	2.9031	4.2861	2.9331
H2	1.3548		2.8936	2.6307	3.9197	2.4054	3.2876	3.0036	3.9383	2.6855	3.7557	4.4519	3.3742	4.5283	3.1974
C3	2.7828	2.8936		1.0984	1.0992	1.5219	2.1489	2.5338	2.6603	2.8080	3.9074	4.1960	4.2904	4.6953	1.0951
H4	3.0411	2.6307	1.0984		1.7752	2.1697	3.0699	2.8026	2.9962	2.6301	4.2648	4.7876	4.5690	4.9184	1.7753
H5	3.7613	3.9197	1.0992	1.7752		2.1644	2.5032	2.7749	2.4413	3.1754	4.1515	4.3095	4.7698	4.8115	1.7818
C6	1.8437	2.4054	1.5219	2.1697	2.1644		1.1002	1.5279	2.1327	2.1502	2.5699	2.8441	2.8468	3.5123	2.1734
H7	2.3373	3.2876	2.1489	3.0699	2.5032	1.1002		2.1512	2.5268	3.0539	2.7404	2.5682	3.0750	3.7557	2.4881
C8	2.8132	3.0036	2.5338	2.8026	2.7749	1.5279	2.1512		1.1015	1.1005	1.5211	2.1723	2.1716	2.1686	3.4890
H9	3.7632	3.9383	2.6603	2.9962	2.4413	2.1327	2.5268	1.1015		1.7594	2.1537	2.5085	3.0747	2.4913	3.6801
H10	3.0023	2.6855	2.8080	2.6301	3.1754	2.1502	3.0539	1.1005	1.7594		2.1626	3.0817	2.5331	2.4941	3.8036
C11	3.3052	3.7557	3.9074	4.2648	4.1515	2.5699	2.7404	1.5211	2.1537	2.1626		1.0987	1.0962	1.0969	4.7282
H12	3.7078	4.4519	4.1960	4.7876	4.3095	2.8441	2.5682	2.1723	2.5085	3.0817	1.0987		1.7743	1.7724	4.8966
H13	2.9031	3.3742	4.2904	4.5690	4.7698	2.8468	3.0750	2.1716	3.0747	2.5331	1.0962	1.7743		1.7771	4.9851
H14	4.2861	4.5283	4.6953	4.9184	4.8115	3.5123	3.7557	2.1686	2.4913	2.4941	1.0969	1.7724	1.7771		5.6154
H15	2.9331	3.1974	1.0951	1.7753	1.7818	2.1734	2.4881	3.4890	3.6801	3.8036	4.7282	4.8966	4.9851	5.6154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.188	S1	C6	H7	102.142
S1	C6	C8	112.767	H2	S1	C6	96.331
C3	C6	H7	109.019	C3	C6	C8	112.368
H4	C3	H5	107.762	H4	C3	C6	110.761
H4	C3	H15	108.071	H5	C3	C6	110.291
H5	C3	H15	108.586	C6	C3	H15	111.259
C6	C8	H9	107.297	C6	C8	H10	108.694
C6	C8	C11	114.889	H7	C6	C8	108.788
C8	C11	H12	111.003	C8	C11	H13	111.100
C8	C11	H14	110.813	H9	C8	H10	106.069
H9	C8	C11	109.369	H10	C8	C11	110.126
H12	C11	H13	107.876	H12	C11	H14	107.660
H13	C11	H14	108.252

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: mPW1PW91/aug-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
1	S	0.064
2	H	0.164
3	C	0.670
4	H	-0.117
5	H	-0.128
6	C	-0.461
7	H	-0.328
8	C	0.723
9	H	-0.255
10	H	-0.306
11	C	0.454
12	H	-0.117
13	H	-0.114
14	H	-0.122
15	H	-0.127

	x	y	z	Total
	-0.625	1.596	0.400	1.761
CHELPG
AIM
ESP

	x	y	z
x	11.699	-0.188	0.103
y	-0.188	11.521	-0.088
z	0.103	-0.088	9.472

<r²>	188.164
(<r²>)^1/2	13.717

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)