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	hartrees
Energy at 0K	-556.663280
Energy at 298.15K
HF Energy	-556.663280
Nuclear repulsion energy	221.681415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3008	35.86
2	A'	3045	2954	37.47
3	A'	3026	2935	37.20
4	A'	3019	2929	22.31
5	A'	3011	2921	12.44
6	A'	2663	2584	11.48
7	A'	1486	1441	3.42
8	A'	1473	1429	0.56
9	A'	1464	1420	1.69
10	A'	1461	1418	0.28
11	A'	1400	1358	1.08
12	A'	1390	1349	4.84
13	A'	1327	1287	4.45
14	A'	1238	1201	28.51
15	A'	1130	1096	1.07
16	A'	1075	1042	0.37
17	A'	1037	1006	0.10
18	A'	926	898	1.55
19	A'	848	822	1.03
20	A'	735	713	4.53
21	A'	391	379	0.70
22	A'	319	309	0.89
23	A'	153	148	1.17
24	A"	3102	3008	53.64
25	A"	3095	3002	25.76
26	A"	3060	2968	18.83
27	A"	3037	2946	2.97
28	A"	1470	1426	6.09
29	A"	1323	1283	0.22
30	A"	1297	1259	0.59
31	A"	1219	1182	0.61
32	A"	1062	1030	0.79
33	A"	921	893	1.61
34	A"	793	769	0.01
35	A"	748	726	3.69
36	A"	254	247	0.02
37	A"	200	194	15.36
38	A"	117	113	1.11
39	A"	99	96	2.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.876	0.000
C2	-0.242	-0.985	0.000
C3	0.000	0.525	0.000
C4	-1.304	1.332	0.000
C5	-1.069	2.845	0.000
H6	0.870	-3.135	0.000
H7	-0.813	-1.283	0.893
H8	-0.813	-1.283	-0.893
H9	0.604	0.798	-0.885
H10	0.604	0.798	0.885
H11	-1.907	1.052	0.883
H12	-1.907	1.052	-0.883
H13	-2.021	3.399	0.000
H14	-0.498	3.161	0.889
H15	-0.498	3.161	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8506	2.7696	4.1832	5.3186	1.3583	2.4411	2.4411	2.9218	2.9218	4.4898	4.4898	6.2769	5.4491	5.4491
C2	1.8506		1.5290	2.5489	3.9179	2.4211	1.1015	1.1015	2.1622	2.1622	2.7751	2.7751	4.7313	4.2478	4.2478
C3	2.7696	1.5290		1.5337	2.5544	3.7624	2.1747	2.1747	1.1051	1.1051	2.1667	2.1667	3.5138	2.8262	2.8262
C4	4.1832	2.5489	1.5337		1.5306	4.9686	2.8072	2.8072	2.1696	2.1696	1.1055	1.1055	2.1878	2.1873	2.1873
C5	5.3186	3.9179	2.5544	1.5306		6.2868	4.2314	4.2314	2.7876	2.7876	2.1671	2.1671	1.1018	1.1032	1.1032
H6	1.3583	2.4211	3.7624	4.9686	6.2868		2.6572	2.6572	4.0403	4.0403	5.1016	5.1016	7.1457	6.5044	6.5044
H7	2.4411	1.1015	2.1747	2.8072	4.2314	2.6572		1.7860	3.0821	2.5178	2.5788	3.1313	4.9176	4.4555	4.7988
H8	2.4411	1.1015	2.1747	2.8072	4.2314	2.6572	1.7860		2.5178	3.0821	3.1313	2.5788	4.9176	4.7988	4.4555
H9	2.9218	2.1622	1.1051	2.1696	2.7876	4.0403	3.0821	2.5178		1.7692	3.0810	2.5234	3.8000	3.1536	2.6073
H10	2.9218	2.1622	1.1051	2.1696	2.7876	4.0403	2.5178	3.0821	1.7692		2.5234	3.0810	3.8000	2.6073	3.1536
H11	4.4898	2.7751	2.1667	1.1055	2.1671	5.1016	2.5788	3.1313	3.0810	2.5234		1.7664	2.5104	2.5363	3.0943
H12	4.4898	2.7751	2.1667	1.1055	2.1671	5.1016	3.1313	2.5788	2.5234	3.0810	1.7664		2.5104	3.0943	2.5363
H13	6.2769	4.7313	3.5138	2.1878	1.1018	7.1457	4.9176	4.9176	3.8000	3.8000	2.5104	2.5104		1.7799	1.7799
H14	5.4491	4.2478	2.8262	2.1873	1.1032	6.5044	4.4555	4.7988	3.1536	2.6073	2.5363	3.0943	1.7799		1.7787
H15	5.4491	4.2478	2.8262	2.1873	1.1032	6.5044	4.7988	4.4555	2.6073	3.1536	3.0943	2.5363	1.7799	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.701	S1	C2	H7	108.905
S1	C2	H8	108.905	C2	S1	H6	96.759
C2	C3	C4	112.655	C2	C3	H9	109.280
C2	C3	H10	109.280	C3	C2	H7	110.475
C3	C2	H8	110.475	C3	C4	C5	112.935
C3	C4	H11	109.286	C3	C4	H12	109.286
C4	C3	H9	109.536	C4	C3	H10	109.536
C4	C5	H13	111.382	C4	C5	H14	111.260
C4	C5	H15	111.260	C5	C4	H11	109.526
C5	C4	H12	109.526	H7	C2	H8	108.336
H9	C3	H10	106.356	H11	C4	H12	106.046
H13	C5	H14	107.650	H13	C5	H15	107.650
H14	C5	H15	107.444

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

using model chemistry: B3LYP/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	-0.101
2	C	-0.104
3	C	-0.009
4	C	-0.044
5	C	-0.008
6	H	0.064
7	H	0.045
8	H	0.045
9	H	0.020
10	H	0.020
11	H	0.009
12	H	0.009
13	H	0.015
14	H	0.020
15	H	0.020

	x	y	z	Total
	-1.617	0.216	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	9.359	-1.487	0.000
y	-1.487	11.300	0.000
z	0.000	0.000	7.251

<r²>	265.721
(<r²>)^1/2	16.301

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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