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	hartrees
Energy at 0K	-556.256199
Energy at 298.15K
HF Energy	-556.042706
Nuclear repulsion energy	222.790229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2994	36.14
2	A'	3101	2943	36.10
3	A'	3078	2922	35.44
4	A'	3072	2916	17.87
5	A'	3063	2907	10.95
6	A'	2733	2594	26.13
7	A'	1562	1482	3.46
8	A'	1549	1471	1.38
9	A'	1540	1462	1.90
10	A'	1537	1459	1.65
11	A'	1461	1387	1.75
12	A'	1439	1366	5.93
13	A'	1378	1308	11.51
14	A'	1293	1227	27.28
15	A'	1161	1102	1.93
16	A'	1093	1038	0.56
17	A'	1058	1004	0.50
18	A'	949	901	2.80
19	A'	869	825	1.38
20	A'	761	722	3.70
21	A'	396	376	0.95
22	A'	325	309	1.01
23	A'	156	148	1.54
24	A"	3157	2997	47.59
25	A"	3151	2991	28.46
26	A"	3117	2958	17.72
27	A"	3094	2937	3.60
28	A"	1551	1472	6.44
29	A"	1365	1296	0.17
30	A"	1342	1274	0.90
31	A"	1266	1201	0.46
32	A"	1110	1054	1.15
33	A"	953	904	1.73
34	A"	813	772	0.02
35	A"	756	718	3.65
36	A"	255	242	0.05
37	A"	194	184	19.21
38	A"	115	109	1.59
39	A"	99	94	3.90

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.855	0.000
C2	-0.231	-0.986	0.000
C3	0.000	0.523	0.000
C4	-1.313	1.312	0.000
C5	-1.090	2.825	0.000
H6	0.902	-3.109	0.000
H7	-0.798	-1.280	0.886
H8	-0.798	-1.280	-0.886
H9	0.593	0.800	-0.879
H10	0.593	0.800	0.879
H11	-1.906	1.029	0.878
H12	-1.906	1.029	-0.878
H13	-2.040	3.366	0.000
H14	-0.526	3.139	0.884
H15	-0.526	3.139	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8372	2.7536	4.1620	5.2950	1.3450	2.4283	2.4283	2.9076	2.9076	4.4650	4.4650	6.2456	5.4201	5.4201
C2	1.8372		1.5274	2.5402	3.9067	2.4055	1.0928	1.0928	2.1552	2.1552	2.7636	2.7636	4.7133	4.2290	4.2290
C3	2.7536	1.5274		1.5313	2.5463	3.7423	2.1627	2.1627	1.0964	1.0964	2.1585	2.1585	3.4988	2.8102	2.8102
C4	4.1620	2.5402	1.5313		1.5291	4.9442	2.7876	2.7876	2.1606	2.1606	1.0969	1.0969	2.1789	2.1766	2.1766
C5	5.2950	3.9067	2.5463	1.5291		6.2586	4.2099	4.2099	2.7757	2.7757	2.1594	2.1594	1.0936	1.0944	1.0944
H6	1.3450	2.4055	3.7423	4.9442	6.2586		2.6491	2.6491	4.0185	4.0185	5.0765	5.0765	7.1114	6.4690	6.4690
H7	2.4283	1.0928	2.1627	2.7876	4.2099	2.6491		1.7728	3.0634	2.5033	2.5610	3.1099	4.8904	4.4276	4.7683
H8	2.4283	1.0928	2.1627	2.7876	4.2099	2.6491	1.7728		2.5033	3.0634	3.1099	2.5610	4.8904	4.7683	4.4276
H9	2.9076	2.1552	1.0964	2.1606	2.7757	4.0185	3.0634	2.5033		1.7587	3.0639	2.5098	3.7802	3.1351	2.5924
H10	2.9076	2.1552	1.0964	2.1606	2.7757	4.0185	2.5033	3.0634	1.7587		2.5098	3.0639	3.7802	2.5924	3.1351
H11	4.4650	2.7636	2.1585	1.0969	2.1594	5.0765	2.5610	3.1099	3.0639	2.5098		1.7558	2.5003	2.5216	3.0759
H12	4.4650	2.7636	2.1585	1.0969	2.1594	5.0765	3.1099	2.5610	2.5098	3.0639	1.7558		2.5003	3.0759	2.5216
H13	6.2456	4.7133	3.4988	2.1789	1.0936	7.1114	4.8904	4.8904	3.7802	3.7802	2.5003	2.5003		1.7680	1.7680
H14	5.4201	4.2290	2.8102	2.1766	1.0944	6.4690	4.4276	4.7683	3.1351	2.5924	2.5216	3.0759	1.7680		1.7673
H15	5.4201	4.2290	2.8102	2.1766	1.0944	6.4690	4.7683	4.4276	2.5924	3.1351	3.0759	2.5216	1.7680	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.510	S1	C2	H7	109.298
S1	C2	H8	109.298	C2	S1	H6	96.997
C2	C3	C4	112.298	C2	C3	H9	109.358
C2	C3	H10	109.358	C3	C2	H7	110.152
C3	C2	H8	110.152	C3	C4	C5	112.608
C3	C4	H11	109.312	C3	C4	H12	109.312
C4	C3	H9	109.505	C4	C3	H10	109.505
C4	C5	H13	111.275	C4	C5	H14	111.041
C4	C5	H15	111.041	C5	C4	H11	109.539
C5	C4	H12	109.539	H7	C2	H8	108.408
H9	C3	H10	106.657	H11	C4	H12	106.337
H13	C5	H14	107.815	H13	C5	H15	107.815
H14	C5	H15	107.693

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

using model chemistry: B2PLYP/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	-0.083
2	C	-0.414
3	C	-0.281
4	C	-0.269
5	C	-0.457
6	H	0.092
7	H	0.177
8	H	0.177
9	H	0.159
10	H	0.159
11	H	0.143
12	H	0.143
13	H	0.153
14	H	0.151
15	H	0.151

	x	y	z	Total
	-1.830	0.193	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	8.722	-1.398	0.000
y	-1.398	10.203	0.000
z	0.000	0.000	7.083

<r²>	263.532
(<r²>)^1/2	16.234

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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