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	hartrees
Energy at 0K	-556.640315
Energy at 298.15K
HF Energy	-556.640315
Nuclear repulsion energy	224.107393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3002	34.43
2	A'	3084	2951	35.95
3	A'	3059	2927	49.83
4	A'	3057	2925	9.84
5	A'	3048	2916	7.42
6	A'	2717	2600	7.95
7	A'	1513	1448	8.26
8	A'	1501	1436	1.85
9	A'	1492	1427	0.88
10	A'	1488	1424	1.30
11	A'	1415	1354	3.61
12	A'	1403	1342	4.40
13	A'	1339	1281	9.39
14	A'	1254	1200	22.07
15	A'	1144	1094	2.00
16	A'	1089	1042	0.40
17	A'	1051	1005	0.20
18	A'	935	895	2.36
19	A'	860	823	1.61
20	A'	759	727	3.21
21	A'	386	369	0.71
22	A'	319	305	1.02
23	A'	149	142	1.42
24	A"	3142	3007	32.99
25	A"	3131	2996	38.84
26	A"	3101	2967	14.21
27	A"	3077	2944	2.05
28	A"	1501	1436	8.88
29	A"	1335	1277	0.39
30	A"	1309	1252	0.91
31	A"	1231	1178	0.64
32	A"	1077	1030	1.34
33	A"	928	888	1.75
34	A"	793	759	0.01
35	A"	743	711	3.68
36	A"	241	231	0.00
37	A"	148	142	10.02
38	A"	102	97	0.29
39	A"	71	68	12.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.369	-1.847	0.000
C2	-0.241	-0.981	0.000
C3	0.000	0.516	0.000
C4	-1.296	1.312	0.000
C5	-1.061	2.812	0.000
H6	0.880	-3.100	0.000
H7	-0.805	-1.272	0.884
H8	-0.805	-1.272	-0.884
H9	0.594	0.786	-0.876
H10	0.594	0.786	0.876
H11	-1.890	1.034	0.874
H12	-1.890	1.034	-0.874
H13	-2.001	3.362	0.000
H14	-0.495	3.121	0.880
H15	-0.495	3.121	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8285	2.7311	4.1332	5.2548	1.3450	2.4162	2.4162	2.8815	2.8815	4.4369	4.4369	6.2043	5.3784	5.3784
C2	1.8285		1.5164	2.5239	3.8807	2.3974	1.0884	1.0884	2.1422	2.1422	2.7463	2.7463	4.6861	4.2025	4.2025
C3	2.7311	1.5164		1.5212	2.5293	3.7216	2.1513	2.1513	1.0923	1.0923	2.1459	2.1459	3.4791	2.7933	2.7933
C4	4.1332	2.5239	1.5212		1.5189	4.9194	2.7751	2.7751	2.1488	2.1488	1.0926	1.0926	2.1681	2.1650	2.1650
C5	5.2548	3.8807	2.5293	1.5189		6.2226	4.1870	4.1870	2.7585	2.7585	2.1482	2.1482	1.0891	1.0902	1.0902
H6	1.3450	2.3974	3.7216	4.9194	6.2226		2.6384	2.6384	3.9942	3.9942	5.0523	5.0523	7.0753	6.4312	6.4312
H7	2.4162	1.0884	2.1513	2.7751	4.1870	2.6384		1.7689	3.0486	2.4892	2.5487	3.0965	4.8674	4.4037	4.7439
H8	2.4162	1.0884	2.1513	2.7751	4.1870	2.6384	1.7689		2.4892	3.0486	3.0965	2.5487	4.8674	4.7439	4.4037
H9	2.8815	2.1422	1.0923	2.1488	2.7585	3.9942	3.0486	2.4892		1.7513	3.0488	2.4967	3.7597	3.1171	2.5758
H10	2.8815	2.1422	1.0923	2.1488	2.7585	3.9942	2.4892	3.0486	1.7513		2.4967	3.0488	3.7597	2.5758	3.1171
H11	4.4369	2.7463	2.1459	1.0926	2.1482	5.0523	2.5487	3.0965	3.0488	2.4967		1.7481	2.4896	2.5100	3.0620
H12	4.4369	2.7463	2.1459	1.0926	2.1482	5.0523	3.0965	2.5487	2.4967	3.0488	1.7481		2.4896	3.0620	2.5100
H13	6.2043	4.6861	3.4791	2.1681	1.0891	7.0753	4.8674	4.8674	3.7597	3.7597	2.4896	2.4896		1.7602	1.7602
H14	5.3784	4.2025	2.7933	2.1650	1.0902	6.4312	4.4037	4.7439	3.1171	2.5758	2.5100	3.0620	1.7602		1.7595
H15	5.3784	4.2025	2.7933	2.1650	1.0902	6.4312	4.7439	4.4037	2.5758	3.1171	3.0620	2.5100	1.7602	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.114	S1	C2	H7	109.219
S1	C2	H8	109.219	C2	S1	H6	96.948
C2	C3	C4	112.381	C2	C3	H9	109.331
C2	C3	H10	109.331	C3	C2	H7	110.278
C3	C2	H8	110.278	C3	C4	C5	112.609
C3	C4	H11	109.272	C3	C4	H12	109.272
C4	C3	H9	109.522	C4	C3	H10	109.522
C4	C5	H13	111.406	C4	C5	H14	111.091
C4	C5	H15	111.091	C5	C4	H11	109.614
C5	C4	H12	109.614	H7	C2	H8	108.710
H9	C3	H10	106.584	H11	C4	H12	106.257
H13	C5	H14	107.741	H13	C5	H15	107.741
H14	C5	H15	107.596

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

using model chemistry: B1B95/TZVP

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	-0.124
2	C	-0.270
3	C	-0.254
4	C	-0.207
5	C	-0.358
6	H	0.086
7	H	0.146
8	H	0.146
9	H	0.126
10	H	0.126
11	H	0.112
12	H	0.112
13	H	0.128
14	H	0.115
15	H	0.115

	x	y	z	Total
	-1.760	0.205	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	9.991	-1.561	0.000
y	-1.561	11.545	0.000
z	0.000	0.000	7.913

<r²>	260.259
(<r²>)^1/2	16.133

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

using model chemistry: B1B95/TZVP

States and conformations

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