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	hartrees
Energy at 0K	-556.588965
Energy at 298.15K
HF Energy	-556.588965
Nuclear repulsion energy	219.894303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3003	48.03
2	A'	3087	2970	31.66
3	A'	3046	2931	34.95
4	A'	3041	2926	28.32
5	A'	3028	2913	24.72
6	A'	2519	2424	64.51
7	A'	1564	1504	6.47
8	A'	1551	1493	1.31
9	A'	1544	1486	1.29
10	A'	1531	1473	2.55
11	A'	1463	1407	2.13
12	A'	1411	1357	4.40
13	A'	1371	1319	11.65
14	A'	1288	1240	34.38
15	A'	1148	1105	3.87
16	A'	1082	1041	1.93
17	A'	1041	1002	1.68
18	A'	928	893	3.15
19	A'	818	787	3.31
20	A'	696	669	9.33
21	A'	385	370	1.35
22	A'	309	298	2.58
23	A'	148	142	2.43
24	A"	3155	3035	34.17
25	A"	3120	3002	65.43
26	A"	3093	2976	16.14
27	A"	3060	2944	6.51
28	A"	1554	1495	7.88
29	A"	1358	1307	0.13
30	A"	1336	1286	0.75
31	A"	1262	1214	0.48
32	A"	1096	1055	0.60
33	A"	949	913	2.28
34	A"	812	781	0.04
35	A"	759	730	5.76
36	A"	236	227	0.00
37	A"	124	119	1.87
38	A"	99	95	0.15
39	A"	49i	47i	30.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.916	0.000
C2	-0.283	-0.970	0.000
C3	0.000	0.534	0.000
C4	-1.303	1.361	0.000
C5	-1.035	2.877	0.000
H6	0.847	-3.185	0.000
H7	-0.838	-1.268	0.893
H8	-0.838	-1.268	-0.893
H9	0.599	0.794	-0.883
H10	0.599	0.794	0.883
H11	-1.903	1.094	0.881
H12	-1.903	1.094	-0.881
H13	-1.973	3.443	0.000
H14	-0.462	3.173	0.886
H15	-0.462	3.173	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9120	2.8116	4.2350	5.3664	1.3758	2.4761	2.4761	2.9550	2.9550	4.5400	4.5400	6.3209	5.4842	5.4842
C2	1.9120		1.5308	2.5452	3.9198	2.4862	1.0930	1.0930	2.1609	2.1609	2.7686	2.7686	4.7258	4.2412	4.2412
C3	2.8116	1.5308		1.5436	2.5610	3.8143	2.1792	2.1792	1.0978	1.0978	2.1709	2.1709	3.5148	2.8221	2.8221
C4	4.2350	2.5452	1.5436		1.5387	5.0292	2.8160	2.8160	2.1724	2.1724	1.0992	1.0992	2.1866	2.1856	2.1856
C5	5.3664	3.9198	2.5610	1.5387		6.3471	4.2448	4.2448	2.7904	2.7904	2.1696	2.1696	1.0955	1.0965	1.0965
H6	1.3758	2.4862	3.8143	5.0292	6.3471		2.7036	2.7036	4.0833	4.0833	5.1626	5.1626	7.2028	6.5519	6.5519
H7	2.4761	1.0930	2.1792	2.8160	4.2448	2.7036		1.7861	3.0776	2.5138	2.5918	3.1410	4.9277	4.4578	4.7997
H8	2.4761	1.0930	2.1792	2.8160	4.2448	2.7036	1.7861		2.5138	3.0776	3.1410	2.5918	4.9277	4.7997	4.4578
H9	2.9550	2.1609	1.0978	2.1724	2.7904	4.0833	3.0776	2.5138		1.7650	3.0762	2.5202	3.7961	3.1488	2.6051
H10	2.9550	2.1609	1.0978	2.1724	2.7904	4.0833	2.5138	3.0776	1.7650		2.5202	3.0762	3.7961	2.6051	3.1488
H11	4.5400	2.7686	2.1709	1.0992	2.1696	5.1626	2.5918	3.1410	3.0762	2.5202		1.7627	2.5095	2.5300	3.0863
H12	4.5400	2.7686	2.1709	1.0992	2.1696	5.1626	3.1410	2.5918	2.5202	3.0762	1.7627		2.5095	3.0863	2.5300
H13	6.3209	4.7258	3.5148	2.1866	1.0955	7.2028	4.9277	4.9277	3.7961	3.7961	2.5095	2.5095		1.7726	1.7726
H14	5.4842	4.2412	2.8221	2.1856	1.0965	6.5519	4.4578	4.7997	3.1488	2.6051	2.5300	3.0863	1.7726		1.7724
H15	5.4842	4.2412	2.8221	2.1856	1.0965	6.5519	4.7997	4.4578	2.6051	3.1488	3.0863	2.5300	1.7726	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.000	S1	C2	H7	107.845
S1	C2	H8	107.845	C2	S1	H6	96.904
C2	C3	C4	111.759	C2	C3	H9	109.483
C2	C3	H10	109.483	C3	C2	H7	111.219
C3	C2	H8	111.219	C3	C4	C5	112.377
C3	C4	H11	109.308	C3	C4	H12	109.308
C4	C3	H9	109.499	C4	C3	H10	109.499
C4	C5	H13	111.094	C4	C5	H14	110.955
C4	C5	H15	110.955	C5	C4	H11	109.536
C5	C4	H12	109.536	H7	C2	H8	109.591
H9	C3	H10	107.001	H11	C4	H12	106.608
H13	C5	H14	107.928	H13	C5	H15	107.928
H14	C5	H15	107.840

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

using model chemistry: TPSSh/6-31G

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	-0.003
2	C	-0.512
3	C	-0.269
4	C	-0.285
5	C	-0.447
6	H	0.049
7	H	0.190
8	H	0.190
9	H	0.168
10	H	0.168
11	H	0.148
12	H	0.148
13	H	0.151
14	H	0.151
15	H	0.151

	x	y	z	Total
	-2.196	0.319	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	8.934	-1.549	0.000
y	-1.549	10.763	0.000
z	0.000	0.000	6.925

<r²>	269.941
(<r²>)^1/2	16.430

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

using model chemistry: TPSSh/6-31G

States and conformations

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