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	hartrees
Energy at 0K	-553.853632
Energy at 298.15K
HF Energy	-553.853632
Nuclear repulsion energy	223.192593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3011	27.93
2	A'	3097	2957	31.82
3	A'	3080	2941	19.90
4	A'	3074	2935	17.37
5	A'	3069	2931	5.48
6	A'	2735	2612	15.81
7	A'	1569	1498	9.33
8	A'	1555	1484	5.59
9	A'	1545	1476	0.56
10	A'	1535	1466	3.93
11	A'	1461	1395	6.61
12	A'	1404	1340	3.46
13	A'	1370	1308	11.51
14	A'	1298	1240	16.78
15	A'	1156	1104	6.51
16	A'	1076	1028	1.90
17	A'	1039	992	1.76
18	A'	951	908	3.65
19	A'	871	831	1.16
20	A'	755	721	3.32
21	A'	396	378	0.87
22	A'	325	311	1.04
23	A'	156	149	1.49
24	A"	3160	3017	44.29
25	A"	3150	3008	18.49
26	A"	3126	2985	3.03
27	A"	3102	2962	1.15
28	A"	1566	1495	10.86
29	A"	1372	1310	0.16
30	A"	1350	1289	0.75
31	A"	1265	1208	1.12
32	A"	1118	1067	0.56
33	A"	958	915	3.48
34	A"	816	779	0.02
35	A"	760	725	7.90
36	A"	246	235	0.00
37	A"	140	133	4.45
38	A"	100	96	0.00
39	A"	21i	20i	22.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.403	-1.828	0.000
C2	-0.224	-0.994	0.000
C3	0.000	0.524	0.000
C4	-1.333	1.287	0.000
C5	-1.109	2.805	0.000
H6	0.938	-3.088	0.000
H7	-0.787	-1.282	0.890
H8	-0.787	-1.282	-0.890
H9	0.582	0.806	-0.884
H10	0.582	0.806	0.884
H11	-1.914	0.998	0.883
H12	-1.914	0.998	-0.883
H13	-2.060	3.343	0.000
H14	-0.544	3.108	0.886
H15	-0.544	3.108	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8288	2.7391	4.1458	5.2706	1.3430	2.4264	2.4264	2.8970	2.8970	4.4458	4.4458	6.2240	5.3794	5.3794
C2	1.8288		1.5345	2.5355	3.9005	2.3954	1.0921	1.0921	2.1608	2.1608	2.7566	2.7566	4.7095	4.2081	4.2081
C3	2.7391	1.5345		1.5355	2.5362	3.7323	2.1627	2.1627	1.0952	1.0952	2.1599	2.1599	3.4916	2.7847	2.7847
C4	4.1458	2.5355	1.5355		1.5347	4.9292	2.7733	2.7733	2.1632	2.1632	1.0956	1.0956	2.1814	2.1733	2.1733
C5	5.2706	3.9005	2.5362	1.5347		6.2387	4.1958	4.1958	2.7641	2.7641	2.1663	2.1663	1.0927	1.0936	1.0936
H6	1.3430	2.3954	3.7323	4.9292	6.2387		2.6513	2.6513	4.0087	4.0087	5.0602	5.0602	7.0960	6.4320	6.4320
H7	2.4264	1.0921	2.1627	2.7733	4.1958	2.6513		1.7802	3.0632	2.4970	2.5433	3.1003	4.8797	4.3971	4.7422
H8	2.4264	1.0921	2.1627	2.7733	4.1958	2.6513	1.7802		2.4970	3.0632	3.1003	2.5433	4.8797	4.7422	4.3971
H9	2.8970	2.1608	1.0952	2.1632	2.7641	4.0087	3.0632	2.4970		1.7685	3.0638	2.5028	3.7687	3.1145	2.5627
H10	2.8970	2.1608	1.0952	2.1632	2.7641	4.0087	2.4970	3.0632	1.7685		2.5028	3.0638	3.7687	2.5627	3.1145
H11	4.4458	2.7566	2.1599	1.0956	2.1663	5.0602	2.5433	3.1003	3.0638	2.5028		1.7657	2.5105	2.5157	3.0751
H12	4.4458	2.7566	2.1599	1.0956	2.1663	5.0602	3.1003	2.5433	2.5028	3.0638	1.7657		2.5105	3.0751	2.5157
H13	6.2240	4.7095	3.4916	2.1814	1.0927	7.0960	4.8797	4.8797	3.7687	3.7687	2.5105	2.5105		1.7720	1.7720
H14	5.3794	4.2081	2.7847	2.1733	1.0936	6.4320	4.3971	4.7422	3.1145	2.5627	2.5157	3.0751	1.7720		1.7713
H15	5.3794	4.2081	2.7847	2.1733	1.0936	6.4320	4.7422	4.3971	2.5627	3.1145	3.0751	2.5157	1.7720	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.744	S1	C2	H7	109.754
S1	C2	H8	109.754	C2	S1	H6	96.897
C2	C3	C4	111.365	C2	C3	H9	109.370
C2	C3	H10	109.370	C3	C2	H7	109.699
C3	C2	H8	109.699	C3	C4	C5	111.398
C3	C4	H11	109.217	C3	C4	H12	109.217
C4	C3	H9	109.490	C4	C3	H10	109.490
C4	C5	H13	111.131	C4	C5	H14	110.438
C4	C5	H15	110.438	C5	C4	H11	109.765
C5	C4	H12	109.765	H7	C2	H8	109.178
H9	C3	H10	107.679	H11	C4	H12	107.388
H13	C5	H14	108.287	H13	C5	H15	108.287
H14	C5	H15	108.167

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

using model chemistry: B1B95/3-21G*

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	-0.070
2	C	-0.583
3	C	-0.428
4	C	-0.426
5	C	-0.603
6	H	0.130
7	H	0.239
8	H	0.239
9	H	0.227
10	H	0.227
11	H	0.211
12	H	0.211
13	H	0.209
14	H	0.208
15	H	0.208

	x	y	z	Total
	-1.817	0.189	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	8.350	-1.361	0.000
y	-1.361	9.843	0.000
z	0.000	0.000	6.599

<r²>	261.417
(<r²>)^1/2	16.168

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

using model chemistry: B1B95/3-21G*

States and conformations

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