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	hartrees
Energy at 0K	-556.629530
Energy at 298.15K
HF Energy	-556.629530
Nuclear repulsion energy	223.753501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3110	32.72
2	A'	3056	3056	35.22
3	A'	3035	3035	40.19
4	A'	3030	3030	18.21
5	A'	3021	3021	5.23
6	A'	2698	2698	4.42
7	A'	1504	1504	7.91
8	A'	1491	1491	1.63
9	A'	1482	1482	0.89
10	A'	1478	1478	1.70
11	A'	1408	1408	2.61
12	A'	1394	1394	3.29
13	A'	1334	1334	5.69
14	A'	1247	1247	18.54
15	A'	1137	1137	1.85
16	A'	1078	1078	0.43
17	A'	1041	1041	0.16
18	A'	930	930	2.19
19	A'	853	853	0.76
20	A'	755	755	3.03
21	A'	389	389	0.68
22	A'	319	319	0.68
23	A'	152	152	1.21
24	A"	3111	3111	38.11
25	A"	3104	3104	27.04
26	A"	3071	3071	14.23
27	A"	3048	3048	1.46
28	A"	1493	1493	7.91
29	A"	1330	1330	0.31
30	A"	1303	1303	0.64
31	A"	1226	1226	0.60
32	A"	1072	1072	1.14
33	A"	925	925	1.65
34	A"	790	790	0.00
35	A"	738	738	4.32
36	A"	246	246	0.01
37	A"	182	182	13.27
38	A"	111	111	1.02
39	A"	95	95	3.29

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.845	0.000
C2	-0.232	-0.987	0.000
C3	0.000	0.517	0.000
C4	-1.303	1.310	0.000
C5	-1.077	2.816	0.000
H6	0.898	-3.099	0.000
H7	-0.796	-1.284	0.885
H8	-0.796	-1.284	-0.885
H9	0.596	0.791	-0.877
H10	0.596	0.791	0.877
H11	-1.898	1.028	0.875
H12	-1.898	1.028	-0.875
H13	-2.024	3.360	0.000
H14	-0.513	3.130	0.881
H15	-0.513	3.130	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8234	2.7338	4.1394	5.2675	1.3423	2.4121	2.4121	2.8857	2.8857	4.4435	4.4435	6.2170	5.3952	5.3952
C2	1.8234		1.5211	2.5339	3.8952	2.3958	1.0909	1.0909	2.1477	2.1477	2.7569	2.7569	4.7009	4.2198	4.2198
C3	2.7338	1.5211		1.5255	2.5390	3.7258	2.1583	2.1583	1.0947	1.0947	2.1515	2.1515	3.4895	2.8058	2.8058
C4	4.1394	2.5339	1.5255		1.5228	4.9279	2.7870	2.7870	2.1548	2.1548	1.0949	1.0949	2.1726	2.1714	2.1714
C5	5.2675	3.8952	2.5390	1.5228		6.2361	4.2034	4.2034	2.7691	2.7691	2.1527	2.1527	1.0914	1.0925	1.0925
H6	1.3423	2.3958	3.7258	4.9279	6.2361		2.6361	2.6361	3.9991	3.9991	5.0614	5.0614	7.0888	6.4482	6.4482
H7	2.4121	1.0909	2.1583	2.7870	4.2034	2.6361		1.7709	3.0568	2.4979	2.5612	3.1080	4.8837	4.4231	4.7630
H8	2.4121	1.0909	2.1583	2.7870	4.2034	2.6361	1.7709		2.4979	3.0568	3.1080	2.5612	4.8837	4.7630	4.4231
H9	2.8857	2.1477	1.0947	2.1548	2.7691	3.9991	3.0568	2.4979		1.7531	3.0565	2.5048	3.7720	3.1297	2.5893
H10	2.8857	2.1477	1.0947	2.1548	2.7691	3.9991	2.4979	3.0568	1.7531		2.5048	3.0565	3.7720	2.5893	3.1297
H11	4.4435	2.7569	2.1515	1.0949	2.1527	5.0614	2.5612	3.1080	3.0565	2.5048		1.7504	2.4932	2.5169	3.0693
H12	4.4435	2.7569	2.1515	1.0949	2.1527	5.0614	3.1080	2.5612	2.5048	3.0565	1.7504		2.4932	3.0693	2.5169
H13	6.2170	4.7009	3.4895	2.1726	1.0914	7.0888	4.8837	4.8837	3.7720	3.7720	2.4932	2.4932		1.7634	1.7634
H14	5.3952	4.2198	2.8058	2.1714	1.0925	6.4482	4.4231	4.7630	3.1297	2.5893	2.5169	3.0693	1.7634		1.7628
H15	5.3952	4.2198	2.8058	2.1714	1.0925	6.4482	4.7630	4.4231	2.5893	3.1297	3.0693	2.5169	1.7634	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.322	S1	C2	H7	109.126
S1	C2	H8	109.126	C2	S1	H6	97.200
C2	C3	C4	112.555	C2	C3	H9	109.300
C2	C3	H10	109.300	C3	C2	H7	110.359
C3	C2	H8	110.359	C3	C4	C5	112.804
C3	C4	H11	109.284	C3	C4	H12	109.284
C4	C3	H9	109.551	C4	C3	H10	109.551
C4	C5	H13	111.351	C4	C5	H14	111.182
C4	C5	H15	111.182	C5	C4	H11	109.558
C5	C4	H12	109.558	H7	C2	H8	108.522
H9	C3	H10	106.394	H11	C4	H12	106.132
H13	C5	H14	107.692	H13	C5	H15	107.692
H14	C5	H15	107.559

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

using model chemistry: B3PW91/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	-0.206
2	C	-0.137
3	C	-0.108
4	C	-0.105
5	C	-0.258
6	H	0.098
7	H	0.100
8	H	0.100
9	H	0.077
10	H	0.077
11	H	0.061
12	H	0.061
13	H	0.085
14	H	0.078
15	H	0.078

	x	y	z	Total
	-1.699	0.307	0.000	1.727
CHELPG
AIM
ESP

	x	y	z
x	10.394	-1.650	0.000
y	-1.650	12.172	0.000
z	0.000	0.000	8.348

<r²>	261.278
(<r²>)^1/2	16.164

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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