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	hartrees
Energy at 0K	-556.561940
Energy at 298.15K
HF Energy	-556.561940
Nuclear repulsion energy	222.496586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3017	29.99
2	A'	3057	2950	36.11
3	A'	3040	2933	35.43
4	A'	3035	2929	23.78
5	A'	3027	2921	10.14
6	A'	2694	2600	8.54
7	A'	1482	1430	5.21
8	A'	1470	1418	0.67
9	A'	1463	1412	1.70
10	A'	1459	1408	0.47
11	A'	1399	1350	2.91
12	A'	1388	1339	3.73
13	A'	1321	1275	4.90
14	A'	1232	1189	23.75
15	A'	1135	1095	1.40
16	A'	1088	1050	0.31
17	A'	1050	1013	0.12
18	A'	929	897	2.04
19	A'	853	823	1.46
20	A'	752	726	3.76
21	A'	390	376	0.70
22	A'	320	309	0.88
23	A'	152	147	1.26
24	A"	3122	3012	65.51
25	A"	3118	3009	0.69
26	A"	3083	2975	17.72
27	A"	3060	2953	2.41
28	A"	1469	1418	7.25
29	A"	1320	1274	0.22
30	A"	1294	1249	0.59
31	A"	1215	1172	0.76
32	A"	1061	1024	0.80
33	A"	919	886	1.90
34	A"	790	762	0.00
35	A"	745	719	4.66
36	A"	254	245	0.01
37	A"	190	184	16.85
38	A"	115	111	1.46
39	A"	99	95	2.89

Atom	x (Å)	y (Å)	z (Å)
S1	1.377	-1.863	0.000
C2	-0.237	-0.985	0.000
C3	0.000	0.521	0.000
C4	-1.301	1.323	0.000
C5	-1.072	2.831	0.000
H6	0.876	-3.122	0.000
H7	-0.809	-1.284	0.893
H8	-0.809	-1.284	-0.893
H9	0.604	0.795	-0.884
H10	0.604	0.795	0.884
H11	-1.904	1.041	0.882
H12	-1.904	1.041	-0.882
H13	-2.025	3.382	0.000
H14	-0.503	3.150	0.889
H15	-0.503	3.150	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8381	2.7530	4.1622	5.2942	1.3560	2.4312	2.4312	2.9053	2.9053	4.4693	4.4693	6.2518	5.4265	5.4265
C2	1.8381		1.5242	2.5410	3.9056	2.4102	1.1014	1.1014	2.1573	2.1573	2.7672	2.7672	4.7185	4.2369	4.2369
C3	2.7530	1.5242		1.5286	2.5465	3.7472	2.1702	2.1702	1.1047	1.1047	2.1618	2.1618	3.5053	2.8199	2.8199
C4	4.1622	2.5410	1.5286		1.5252	4.9498	2.7994	2.7994	2.1655	2.1655	1.1050	1.1050	2.1827	2.1826	2.1826
C5	5.2942	3.9056	2.5465	1.5252		6.2638	4.2190	4.2190	2.7813	2.7813	2.1621	2.1621	1.1011	1.1024	1.1024
H6	1.3560	2.4102	3.7472	4.9498	6.2638		2.6482	2.6482	4.0247	4.0247	5.0829	5.0829	7.1220	6.4829	6.4829
H7	2.4312	1.1014	2.1702	2.7994	4.2190	2.6482		1.7855	3.0777	2.5132	2.5699	3.1233	4.9042	4.4443	4.7880
H8	2.4312	1.1014	2.1702	2.7994	4.2190	2.6482	1.7855		2.5132	3.0777	3.1233	2.5699	4.9042	4.7880	4.4443
H9	2.9053	2.1573	1.1047	2.1655	2.7813	4.0247	3.0777	2.5132		1.7675	3.0769	2.5197	3.7931	3.1482	2.6020
H10	2.9053	2.1573	1.1047	2.1655	2.7813	4.0247	2.5132	3.0777	1.7675		2.5197	3.0769	3.7931	2.6020	3.1482
H11	4.4693	2.7672	2.1618	1.1050	2.1621	5.0829	2.5699	3.1233	3.0769	2.5197		1.7643	2.5050	2.5320	3.0897
H12	4.4693	2.7672	2.1618	1.1050	2.1621	5.0829	3.1233	2.5699	2.5197	3.0769	1.7643		2.5050	3.0897	2.5320
H13	6.2518	4.7185	3.5053	2.1827	1.1011	7.1220	4.9042	4.9042	3.7931	3.7931	2.5050	2.5050		1.7781	1.7781
H14	5.4265	4.2369	2.8199	2.1826	1.1024	6.4829	4.4443	4.7880	3.1482	2.6020	2.5320	3.0897	1.7781		1.7771
H15	5.4265	4.2369	2.8199	2.1826	1.1024	6.4829	4.7880	4.4443	2.6020	3.1482	3.0897	2.5320	1.7781	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.577	S1	C2	H7	109.010
S1	C2	H8	109.010	C2	S1	H6	96.819
C2	C3	C4	112.684	C2	C3	H9	109.255
C2	C3	H10	109.255	C3	C2	H7	110.456
C3	C2	H8	110.456	C3	C4	C5	113.001
C3	C4	H11	109.284	C3	C4	H12	109.284
C4	C3	H9	109.591	C4	C3	H10	109.591
C4	C5	H13	111.399	C4	C5	H14	111.314
C4	C5	H15	111.314	C5	C4	H11	109.544
C5	C4	H12	109.544	H7	C2	H8	108.296
H9	C3	H10	106.261	H11	C4	H12	105.939
H13	C5	H14	107.596	H13	C5	H15	107.596
H14	C5	H15	107.418

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

using model chemistry: B3PW91/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	-0.120
2	C	-0.162
3	C	-0.068
4	C	-0.105
5	C	-0.074
6	H	0.088
7	H	0.072
8	H	0.072
9	H	0.048
10	H	0.048
11	H	0.036
12	H	0.036
13	H	0.040
14	H	0.044
15	H	0.044

	x	y	z	Total
	-1.680	0.207	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	9.306	-1.457	0.000
y	-1.457	11.191	0.000
z	0.000	0.000	7.199

<r²>	263.479
(<r²>)^1/2	16.232

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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