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	hartrees
Energy at 0K	-556.663263
Energy at 298.15K
HF Energy	-556.663263
Nuclear repulsion energy	221.662983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3007	35.89
2	A'	3045	2953	37.26
3	A'	3025	2934	37.55
4	A'	3018	2927	22.10
5	A'	3009	2919	12.39
6	A'	2655	2575	11.40
7	A'	1485	1441	3.43
8	A'	1473	1428	0.68
9	A'	1464	1420	1.53
10	A'	1461	1418	0.28
11	A'	1400	1358	0.96
12	A'	1387	1346	5.11
13	A'	1325	1285	4.83
14	A'	1238	1201	28.13
15	A'	1130	1096	1.07
16	A'	1074	1042	0.39
17	A'	1038	1007	0.10
18	A'	925	897	1.57
19	A'	846	821	1.04
20	A'	733	711	4.58
21	A'	389	378	0.69
22	A'	317	308	0.92
23	A'	151	147	1.17
24	A"	3101	3008	51.56
25	A"	3094	3001	27.77
26	A"	3059	2967	18.82
27	A"	3036	2945	2.99
28	A"	1470	1426	6.11
29	A"	1320	1281	0.19
30	A"	1296	1258	0.62
31	A"	1219	1182	0.60
32	A"	1062	1030	0.80
33	A"	919	892	1.63
34	A"	792	769	0.01
35	A"	747	725	3.67
36	A"	253	246	0.02
37	A"	190	184	14.55
38	A"	114	111	1.90
39	A"	96	93	2.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.875	0.000
C2	-0.240	-0.984	0.000
C3	0.000	0.526	0.000
C4	-1.306	1.330	0.000
C5	-1.075	2.843	0.000
H6	0.872	-3.134	0.000
H7	-0.811	-1.284	0.893
H8	-0.811	-1.284	-0.893
H9	0.603	0.800	-0.885
H10	0.603	0.800	0.885
H11	-1.908	1.048	0.883
H12	-1.908	1.048	-0.883
H13	-2.028	3.396	0.000
H14	-0.504	3.161	0.889
H15	-0.504	3.161	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8515	2.7709	4.1839	5.3202	1.3582	2.4410	2.4410	2.9239	2.9239	4.4896	4.4896	6.2783	5.4511	5.4511
C2	1.8515		1.5285	2.5476	3.9168	2.4211	1.1014	1.1014	2.1622	2.1622	2.7732	2.7732	4.7303	4.2470	4.2470
C3	2.7709	1.5285		1.5338	2.5544	3.7625	2.1746	2.1746	1.1051	1.1051	2.1666	2.1666	3.5141	2.8262	2.8262
C4	4.1839	2.5476	1.5338		1.5305	4.9674	2.8062	2.8062	2.1697	2.1697	1.1055	1.1055	2.1880	2.1873	2.1873
C5	5.3202	3.9168	2.5544	1.5305		6.2864	4.2305	4.2305	2.7878	2.7878	2.1672	2.1672	1.1018	1.1032	1.1032
H6	1.3582	2.4211	3.7625	4.9674	6.2864		2.6560	2.6560	4.0414	4.0414	5.0992	5.0992	7.1450	6.5047	6.5047
H7	2.4410	1.1014	2.1746	2.8062	4.2305	2.6560		1.7861	3.0822	2.5180	2.5771	3.1298	4.9168	4.4548	4.7981
H8	2.4410	1.1014	2.1746	2.8062	4.2305	2.6560	1.7861		2.5180	3.0822	3.1298	2.5771	4.9168	4.7981	4.4548
H9	2.9239	2.1622	1.1051	2.1697	2.7878	4.0414	3.0822	2.5180		1.7691	3.0810	2.5235	3.8002	3.1536	2.6074
H10	2.9239	2.1622	1.1051	2.1697	2.7878	4.0414	2.5180	3.0822	1.7691		2.5235	3.0810	3.8002	2.6074	3.1536
H11	4.4896	2.7732	2.1666	1.1055	2.1672	5.0992	2.5771	3.1298	3.0810	2.5235		1.7661	2.5111	2.5366	3.0945
H12	4.4896	2.7732	2.1666	1.1055	2.1672	5.0992	3.1298	2.5771	2.5235	3.0810	1.7661		2.5111	3.0945	2.5366
H13	6.2783	4.7303	3.5141	2.1880	1.1018	7.1450	4.9168	4.9168	3.8002	3.8002	2.5111	2.5111		1.7798	1.7798
H14	5.4511	4.2470	2.8262	2.1873	1.1032	6.5047	4.4548	4.7981	3.1536	2.6074	2.5366	3.0945	1.7798		1.7785
H15	5.4511	4.2470	2.8262	2.1873	1.1032	6.5047	4.7981	4.4548	2.6074	3.1536	3.0945	2.5366	1.7798	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.758	S1	C2	H7	108.840
S1	C2	H8	108.840	C2	S1	H6	96.724
C2	C3	C4	112.594	C2	C3	H9	109.313
C2	C3	H10	109.313	C3	C2	H7	110.503
C3	C2	H8	110.503	C3	C4	C5	112.943
C3	C4	H11	109.271	C3	C4	H12	109.271
C4	C3	H9	109.539	C4	C3	H10	109.539
C4	C5	H13	111.412	C4	C5	H14	111.263
C4	C5	H15	111.263	C5	C4	H11	109.548
C5	C4	H12	109.548	H7	C2	H8	108.352
H9	C3	H10	106.349	H11	C4	H12	106.025
H13	C5	H14	107.642	H13	C5	H15	107.642
H14	C5	H15	107.422

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

using model chemistry: B3LYPultrafine/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	-0.045
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
	-1.619	0.217	0.000	1.634
CHELPG
AIM
ESP

	x	y	z
x	9.364	-1.491	0.000
y	-1.491	11.295	0.000
z	0.000	0.000	7.250

<r²>	265.789
(<r²>)^1/2	16.303

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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