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	hartrees
Energy at 0K	-37.617195
Energy at 298.15K	-37.628174
Nuclear repulsion energy	105.152638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	2972	44.07
2	A	3255	2971	57.12
3	A	3235	2952	82.76
4	A	3221	2939	47.06
5	A	3212	2931	10.70
6	A	3183	2905	16.13
7	A	3149	2874	37.15
8	A	3141	2867	76.08
9	A	3133	2859	24.30
10	A	2683	2448	23.82
11	A	1647	1503	7.56
12	A	1636	1493	5.06
13	A	1635	1492	5.91
14	A	1631	1488	10.19
15	A	1627	1484	2.34
16	A	1557	1421	12.48
17	A	1555	1419	0.52
18	A	1514	1381	2.14
19	A	1443	1317	15.13
20	A	1430	1305	6.03
21	A	1382	1261	7.75
22	A	1290	1177	1.53
23	A	1220	1113	12.86
24	A	1217	1110	4.55
25	A	1112	1015	2.52
26	A	1105	1008	5.82
27	A	1055	963	4.54
28	A	924	843	2.63
29	A	900	822	12.63
30	A	856	781	8.59
31	A	616	562	16.67
32	A	482	439	0.74
33	A	393	359	1.32
34	A	346	316	1.01
35	A	258	236	0.34
36	A	240	219	0.08
37	A	220	200	0.75
38	A	177	161	28.79
39	A	108	99	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	-0.789	1.735	-0.062
H2	-1.114	1.646	1.262
C3	-1.695	-0.957	-0.026
H4	-1.903	-0.930	1.041
H5	-1.532	-1.996	-0.308
C6	-0.451	-0.120	-0.368
H7	-0.279	-0.143	-1.438
C8	0.811	-0.613	0.372
H9	0.857	-1.695	0.245
H10	0.694	-0.433	1.439
C11	2.131	0.007	-0.122
H12	2.287	-0.202	-1.179
H13	2.138	1.082	0.011
H14	2.973	-0.409	0.425
H15	-2.570	-0.592	-0.551

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3665	2.8404	3.0918	3.8113	1.9097	2.3824	2.8741	3.8165	3.0253	3.3934	3.8025	2.9995	4.3572	2.9699
H2	1.3665		2.9616	2.7031	3.9872	2.4926	3.3442	3.0980	4.0095	2.7603	3.8896	4.5755	3.5288	4.6499	3.2267
C3	2.8404	2.9616		1.0873	1.0882	1.5382	2.1593	2.5601	2.6701	2.8506	3.9465	4.2136	4.3418	4.7217	1.0839
H4	3.0918	2.7031	1.0873		1.7585	2.1797	3.0665	2.8129	2.9725	2.6736	4.3015	4.7972	4.6303	4.9424	1.7588
H5	3.8113	3.9872	1.0882	1.7585		2.1660	2.5062	2.8040	2.4709	3.2324	4.1788	4.3082	4.8006	4.8326	1.7624
C6	1.9097	2.4926	1.5382	2.1797	2.1660		1.0840	1.5433	2.1370	2.1618	2.5963	2.8564	2.8792	3.5263	2.1786
H7	2.3824	3.3442	2.1593	3.0665	2.5062	1.0840		2.1645	2.5561	3.0510	2.7498	2.5797	3.0729	3.7575	2.4972
C8	2.8741	3.0980	2.5601	2.8129	2.8040	1.5433	2.1645		1.0900	1.0886	1.5399	2.1801	2.1833	2.1727	3.5042
H9	3.8165	4.0095	2.6701	2.9725	2.4709	2.1370	2.5561	1.0900		1.7447	2.1571	2.5102	3.0675	2.4829	3.6869
H10	3.0253	2.7603	2.8506	2.6736	3.2324	2.1618	3.0510	1.0886	1.7447		2.1673	3.0733	2.5341	2.4949	3.8256
C11	3.3934	3.8896	3.9465	4.3015	4.1788	2.5963	2.7498	1.5399	2.1571	2.1673		1.0882	1.0841	1.0870	4.7579
H12	3.8025	4.5755	4.2136	4.7972	4.3082	2.8564	2.5797	2.1801	2.5102	3.0733	1.0882		1.7576	1.7568	4.9125
H13	2.9995	3.5288	4.3418	4.6303	4.8006	2.8792	3.0729	2.1833	3.0675	2.5341	1.0841	1.7576		1.7586	5.0279
H14	4.3572	4.6499	4.7217	4.9424	4.8326	3.5263	3.7575	2.1727	2.4829	2.4949	1.0870	1.7568	1.7586		5.6311
H15	2.9699	3.2267	1.0839	1.7588	1.7624	2.1786	2.4972	3.5042	3.6869	3.8256	4.7579	4.9125	5.0279	5.6311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.470	S1	C6	H7	101.905
S1	C6	C8	112.245	H2	S1	C6	97.696
C3	C6	H7	109.649	C3	C6	C8	112.359
H4	C3	H5	107.868	H4	C3	C6	111.070
H4	C3	H15	108.206	H5	C3	C6	109.931
H5	C3	H15	108.468	C6	C3	H15	111.192
C6	C8	H9	107.232	C6	C8	H10	109.223
C6	C8	C11	114.717	H7	C6	C8	109.702
C8	C11	H12	110.929	C8	C11	H13	111.435
C8	C11	H14	110.414	H9	C8	H10	106.415
H9	C8	C11	109.013	H10	C8	C11	109.885
H12	C11	H13	108.009	H12	C11	H14	107.728
H13	C11	H14	108.193

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

using model chemistry: HF/CEP-121G

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	0.001
2	H	0.038
3	C	-0.428
4	H	0.141
5	H	0.147
6	C	-0.333
7	H	0.172
8	C	-0.165
9	H	0.130
10	H	0.126
11	C	-0.454
12	H	0.135
13	H	0.168
14	H	0.146
15	H	0.175

	x	y	z	Total
	0.224	-2.247	0.743	2.378
CHELPG
AIM
ESP

	x	y	z
x	8.886	-0.475	-0.244
y	-0.475	10.277	0.286
z	-0.244	0.286	8.259

<r²>	142.447
(<r²>)^1/2	11.935

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

using model chemistry: HF/CEP-121G

States and conformations

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