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	hartrees
Energy at 0K	-554.899785
Energy at 298.15K
HF Energy	-554.899785
Nuclear repulsion energy	224.045596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3219	2917	61.69
2	A'	3198	2899	37.73
3	A'	3161	2865	46.73
4	A'	3156	2860	13.64
5	A'	3147	2853	26.02
6	A'	2858	2590	6.59
7	A'	1630	1478	5.29
8	A'	1618	1466	1.60
9	A'	1612	1461	2.58
10	A'	1608	1457	0.47
11	A'	1540	1396	2.04
12	A'	1530	1386	3.82
13	A'	1460	1324	7.47
14	A'	1369	1241	24.81
15	A'	1221	1107	1.46	9.40	0.15	0.26
16	A'	1131	1025	0.48
17	A'	1096	993	0.15
18	A'	997	904	1.20
19	A'	917	831	1.31
20	A'	799	724	5.15
21	A'	416	377	0.76
22	A'	343	311	0.95
23	A'	164	149	1.33
24	A"	3247	2943	40.69
25	A"	3216	2915	79.12
26	A"	3191	2893	8.99
27	A"	3165	2869	3.66
28	A"	1614	1463	6.44
29	A"	1441	1306	0.20
30	A"	1415	1283	0.80
31	A"	1335	1210	0.29
32	A"	1167	1058	1.16
33	A"	998	904	0.99
34	A"	851	771	0.01
35	A"	788	715	2.37
36	A"	261	237	0.05
37	A"	202	183	15.41
38	A"	117	106	1.56
39	A"	99	89	3.63

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.841	0.000
C2	-0.219	-0.986	0.000
C3	0.000	0.522	0.000
C4	-1.313	1.301	0.000
C5	-1.104	2.811	0.000
H6	0.935	-3.088	0.000
H7	-0.776	-1.284	0.877
H8	-0.776	-1.284	-0.877
H9	0.586	0.800	-0.870
H10	0.586	0.800	0.870
H11	-1.900	1.018	0.869
H12	-1.900	1.018	-0.869
H13	-2.051	3.336	0.000
H14	-0.549	3.129	0.876
H15	-0.549	3.129	-0.876

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8206	2.7412	4.1438	5.2775	1.3261	2.4001	2.4001	2.8940	2.8940	4.4428	4.4428	6.2158	5.4056	5.4056
C2	1.8206		1.5239	2.5349	3.8983	2.3983	1.0807	1.0807	2.1432	2.1432	2.7557	2.7557	4.6943	4.2196	4.2196
C3	2.7412	1.5239		1.5268	2.5407	3.7295	2.1529	2.1529	1.0855	1.0855	2.1470	2.1470	3.4821	2.8038	2.8038
C4	4.1438	2.5349	1.5268		1.5246	4.9313	2.7823	2.7823	2.1489	2.1489	1.0861	1.0861	2.1651	2.1665	2.1665
C5	5.2775	3.8983	2.5407	1.5246		6.2412	4.2009	4.2009	2.7675	2.7675	2.1459	2.1459	1.0833	1.0845	1.0845
H6	1.3261	2.3983	3.7295	4.9313	6.2412		2.6361	2.6361	3.9990	3.9990	5.0645	5.0645	7.0845	6.4511	6.4511
H7	2.4001	1.0807	2.1529	2.7823	4.2009	2.6361		1.7538	3.0415	2.4894	2.5618	3.1004	4.8731	4.4190	4.7539
H8	2.4001	1.0807	2.1529	2.7823	4.2009	2.6361	1.7538		2.4894	3.0415	3.1004	2.5618	4.8731	4.7539	4.4190
H9	2.8940	2.1432	1.0855	2.1489	2.7675	3.9990	3.0415	2.4894		1.7410	3.0421	2.4954	3.7614	3.1245	2.5910
H10	2.8940	2.1432	1.0855	2.1489	2.7675	3.9990	2.4894	3.0415	1.7410		2.4954	3.0421	3.7614	2.5910	3.1245
H11	4.4428	2.7557	2.1470	1.0861	2.1459	5.0645	2.5618	3.1004	3.0421	2.4954		1.7389	2.4810	2.5064	3.0542
H12	4.4428	2.7557	2.1470	1.0861	2.1459	5.0645	3.1004	2.5618	2.4954	3.0421	1.7389		2.4810	3.0542	2.5064
H13	6.2158	4.6943	3.4821	2.1651	1.0833	7.0845	4.8731	4.8731	3.7614	3.7614	2.4810	2.4810		1.7513	1.7513
H14	5.4056	4.2196	2.8038	2.1665	1.0845	6.4511	4.4190	4.7539	3.1245	2.5910	2.5064	3.0542	1.7513		1.7515
H15	5.4056	4.2196	2.8038	2.1665	1.0845	6.4511	4.7539	4.4190	2.5910	3.1245	3.0542	2.5064	1.7513	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.774	S1	C2	H7	108.949
S1	C2	H8	108.949	C2	S1	H6	98.079
C2	C3	C4	112.390	C2	C3	H9	109.287
C2	C3	H10	109.287	C3	C2	H7	110.334
C3	C2	H8	110.334	C3	C4	C5	112.743
C3	C4	H11	109.353	C3	C4	H12	109.353
C4	C3	H9	109.537	C4	C3	H10	109.537
C4	C5	H13	111.111	C4	C5	H14	111.151
C4	C5	H15	111.151	C5	C4	H11	109.415
C5	C4	H12	109.415	H7	C2	H8	108.464
H9	C3	H10	106.635	H11	C4	H12	106.362
H13	C5	H14	107.778	H13	C5	H15	107.778
H14	C5	H15	107.707

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

using model chemistry: HF/Def2TZVPP

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	-0.145
2	C	-0.074
3	C	-0.057
4	C	-0.038
5	C	-0.183
6	H	0.057
7	H	0.061
8	H	0.061
9	H	0.049
10	H	0.049
11	H	0.030
12	H	0.030
13	H	0.062
14	H	0.050
15	H	0.050

	x	y	z	Total
	-1.819	0.283	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	9.875	-1.520	0.000
y	-1.520	11.312	0.000
z	0.000	0.000	7.982

<r²>	261.938
(<r²>)^1/2	16.185

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

using model chemistry: HF/Def2TZVPP

States and conformations

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