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	hartrees
Energy at 0K	-556.645910
Energy at 298.15K
HF Energy	-556.645910
Nuclear repulsion energy	223.071139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3008	34.53
2	A'	3080	2951	34.97
3	A'	3055	2927	49.21
4	A'	3052	2925	12.27
5	A'	3045	2918	7.60
6	A'	2712	2599	4.24
7	A'	1489	1427	7.40
8	A'	1476	1415	0.88
9	A'	1471	1409	1.64
10	A'	1465	1404	1.59
11	A'	1401	1342	4.10
12	A'	1391	1333	3.18
13	A'	1326	1270	6.62
14	A'	1237	1185	18.13
15	A'	1140	1092	1.49
16	A'	1093	1048	0.29
17	A'	1056	1012	0.21
18	A'	930	891	1.91
19	A'	854	818	1.21
20	A'	758	727	4.27
21	A'	392	375	0.68
22	A'	323	309	0.80
23	A'	154	148	1.27
24	A"	3143	3012	26.92
25	A"	3132	3002	38.39
26	A"	3101	2972	16.27
27	A"	3078	2950	1.56
28	A"	1478	1416	7.70
29	A"	1323	1268	0.38
30	A"	1298	1244	0.52
31	A"	1219	1168	0.52
32	A"	1067	1023	0.91
33	A"	921	882	1.43
34	A"	786	754	0.00
35	A"	733	702	3.77
36	A"	246	235	0.01
37	A"	179	171	12.89
38	A"	109	104	0.68
39	A"	92	88	3.64

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.853	0.000
C2	-0.236	-0.983	0.000
C3	0.000	0.520	0.000
C4	-1.304	1.314	0.000
C5	-1.078	2.821	0.000
H6	0.892	-3.115	0.000
H7	-0.801	-1.281	0.891
H8	-0.801	-1.281	-0.891
H9	0.598	0.795	-0.881
H10	0.598	0.795	0.881
H11	-1.901	1.032	0.880
H12	-1.901	1.032	-0.880
H13	-2.031	3.365	0.000
H14	-0.512	3.137	0.886
H15	-0.512	3.137	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8347	2.7448	4.1506	5.2804	1.3529	2.4241	2.4241	2.8976	2.8976	4.4563	4.4563	6.2336	5.4096	5.4096
C2	1.8347		1.5216	2.5331	3.8960	2.4119	1.0964	1.0964	2.1524	2.1524	2.7581	2.7581	4.7042	4.2235	4.2235
C3	2.7448	1.5216		1.5262	2.5407	3.7429	2.1631	2.1631	1.1000	1.1000	2.1564	2.1564	3.4954	2.8101	2.8101
C4	4.1506	2.5331	1.5262		1.5235	4.9433	2.7892	2.7892	2.1594	2.1594	1.1003	1.1003	2.1763	2.1762	2.1762
C5	5.2804	3.8960	2.5407	1.5235		6.2541	4.2064	4.2064	2.7735	2.7735	2.1566	2.1566	1.0971	1.0983	1.0983
H6	1.3529	2.4119	3.7429	4.9433	6.2541		2.6505	2.6505	4.0184	4.0184	5.0767	5.0767	7.1088	6.4688	6.4688
H7	2.4241	1.0964	2.1631	2.7892	4.2064	2.6505		1.7823	3.0671	2.5029	2.5610	3.1138	4.8879	4.4273	4.7708
H8	2.4241	1.0964	2.1631	2.7892	4.2064	2.6505	1.7823		2.5029	3.0671	3.1138	2.5610	4.8879	4.7708	4.4273
H9	2.8976	2.1524	1.1000	2.1594	2.7735	4.0184	3.0671	2.5029		1.7629	3.0667	2.5104	3.7809	3.1378	2.5924
H10	2.8976	2.1524	1.1000	2.1594	2.7735	4.0184	2.5029	3.0671	1.7629		2.5104	3.0667	3.7809	2.5924	3.1378
H11	4.4563	2.7581	2.1564	1.1003	2.1566	5.0767	2.5610	3.1138	3.0667	2.5104		1.7599	2.4971	2.5220	3.0790
H12	4.4563	2.7581	2.1564	1.1003	2.1566	5.0767	3.1138	2.5610	2.5104	3.0667	1.7599		2.4971	3.0790	2.5220
H13	6.2336	4.7042	3.4954	2.1763	1.0971	7.1088	4.8879	4.8879	3.7809	3.7809	2.4971	2.4971		1.7729	1.7729
H14	5.4096	4.2235	2.8101	2.1762	1.0983	6.4688	4.4273	4.7708	3.1378	2.5924	2.5220	3.0790	1.7729		1.7728
H15	5.4096	4.2235	2.8101	2.1762	1.0983	6.4688	4.7708	4.4273	2.5924	3.1378	3.0790	2.5220	1.7729	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.376	S1	C2	H7	108.973
S1	C2	H8	108.973	C2	S1	H6	97.179
C2	C3	C4	112.423	C2	C3	H9	109.316
C2	C3	H10	109.316	C3	C2	H7	110.372
C3	C2	H8	110.372	C3	C4	C5	112.836
C3	C4	H11	109.296	C3	C4	H12	109.296
C4	C3	H9	109.550	C4	C3	H10	109.550
C4	C5	H13	111.253	C4	C5	H14	111.169
C4	C5	H15	111.169	C5	C4	H11	109.498
C5	C4	H12	109.498	H7	C2	H8	108.743
H9	C3	H10	106.510	H11	C4	H12	106.199
H13	C5	H14	107.723	H13	C5	H15	107.723
H14	C5	H15	107.628

All results from a given calculation for C₄H₉SH (1-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	0.178
2	C	0.257
3	C	0.532
4	C	0.534
5	C	0.407
6	H	0.096
7	H	-0.243
8	H	-0.243
9	H	-0.294
10	H	-0.294
11	H	-0.283
12	H	-0.283
13	H	-0.128
14	H	-0.117
15	H	-0.117

	x	y	z	Total
	-1.772	0.360	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	10.976	-1.650	0.000
y	-1.650	12.788	0.000
z	0.000	0.000	9.330

<r²>	262.679
(<r²>)^1/2	16.207

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)