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	hartrees
Energy at 0K	-37.605149
Energy at 298.15K
HF Energy	-37.605149
Nuclear repulsion energy	101.332044

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'	3280	2957	116.48
2	A'	3266	2944	57.12
3	A'	3229	2910	43.74
4	A'	3209	2892	33.72
5	A'	3196	2881	81.61
6	A'	2701	2435	66.80
7	A'	1649	1487	7.83
8	A'	1638	1477	0.03
9	A'	1633	1472	3.56
10	A'	1625	1465	3.25
11	A'	1559	1405	3.34
12	A'	1536	1384	5.42
13	A'	1475	1330	17.34
14	A'	1396	1258	38.89
15	A'	1230	1109	4.62	22.03	0.29	0.45
16	A'	1156	1042	1.20
17	A'	1109	1000	0.57
18	A'	993	895	3.46
19	A'	896	807	6.35
20	A'	751	677	16.08
21	A'	413	372	1.11
22	A'	335	302	2.94
23	A'	160	144	2.52
24	A"	3342	3013	81.15
25	A"	3290	2965	177.30
26	A"	3274	2952	2.99
27	A"	3240	2921	9.94
28	A"	1635	1474	9.07
29	A"	1445	1302	0.07
30	A"	1421	1281	0.79
31	A"	1339	1207	0.42
32	A"	1177	1061	0.89
33	A"	1011	912	2.63
34	A"	864	779	0.27
35	A"	800	721	5.27
36	A"	251	226	0.02
37	A"	186	167	31.10
38	A"	115	104	4.62
39	A"	98	88	4.98

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.902	0.000
C2	-0.263	-0.980	0.000
C3	0.000	0.538	0.000
C4	-1.320	1.346	0.000
C5	-1.069	2.871	0.000
H6	0.915	-3.177	0.000
H7	-0.814	-1.280	0.886
H8	-0.814	-1.280	-0.886
H9	0.591	0.804	-0.877
H10	0.591	0.804	0.877
H11	-1.913	1.075	0.876
H12	-1.913	1.075	-0.876
H13	-2.008	3.424	0.000
H14	-0.501	3.173	0.882
H15	-0.501	3.173	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8946	2.8094	4.2317	5.3706	1.3615	2.4579	2.4579	2.9554	2.9554	4.5340	4.5340	6.3195	5.4887	5.4887
C2	1.8946		1.5404	2.5551	3.9347	2.4930	1.0856	1.0856	2.1633	2.1633	2.7775	2.7775	4.7377	4.2528	4.2528
C3	2.8094	1.5404		1.5477	2.5665	3.8262	2.1797	2.1797	1.0902	1.0902	2.1715	2.1715	3.5164	2.8241	2.8241
C4	4.2317	2.5551	1.5477		1.5458	5.0453	2.8169	2.8169	2.1711	2.1711	1.0922	1.0922	2.1893	2.1880	2.1880
C5	5.3706	3.9347	2.5665	1.5458		6.3656	4.2520	4.2520	2.7923	2.7923	2.1694	2.1694	1.0903	1.0914	1.0914
H6	1.3615	2.4930	3.8262	5.0453	6.3656		2.7158	2.7158	4.0895	4.0895	5.1815	5.1815	7.2199	6.5663	6.5663
H7	2.4579	1.0856	2.1797	2.8169	4.2520	2.7158		1.7714	3.0696	2.5132	2.5985	3.1396	4.9333	4.4642	4.8014
H8	2.4579	1.0856	2.1797	2.8169	4.2520	2.7158	1.7714		2.5132	3.0696	3.1396	2.5985	4.9333	4.8014	4.4642
H9	2.9554	2.1633	1.0902	2.1711	2.7923	4.0895	3.0696	2.5132		1.7535	3.0685	2.5183	3.7935	3.1465	2.6091
H10	2.9554	2.1633	1.0902	2.1711	2.7923	4.0895	2.5132	3.0696	1.7535		2.5183	3.0685	3.7935	2.6091	3.1465
H11	4.5340	2.7775	2.1715	1.0922	2.1694	5.1815	2.5985	3.1396	3.0685	2.5183		1.7528	2.5091	2.5288	3.0801
H12	4.5340	2.7775	2.1715	1.0922	2.1694	5.1815	3.1396	2.5985	2.5183	3.0685	1.7528		2.5091	3.0801	2.5288
H13	6.3195	4.7377	3.5164	2.1893	1.0903	7.2199	4.9333	4.9333	3.7935	3.7935	2.5091	2.5091		1.7641	1.7641
H14	5.4887	4.2528	2.8241	2.1880	1.0914	6.5663	4.4642	4.8014	3.1465	2.6091	2.5288	3.0801	1.7641		1.7639
H15	5.4887	4.2528	2.8241	2.1880	1.0914	6.5663	4.8014	4.4642	2.6091	3.1465	3.0801	2.5288	1.7641	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.307	S1	C2	H7	108.027
S1	C2	H8	108.027	C2	S1	H6	98.601
C2	C3	C4	111.660	C2	C3	H9	109.447
C2	C3	H10	109.447	C3	C2	H7	111.017
C3	C2	H8	111.017	C3	C4	C5	112.128
C3	C4	H11	109.477	C3	C4	H12	109.477
C4	C3	H9	109.556	C4	C3	H10	109.556
C4	C5	H13	111.127	C4	C5	H14	110.959
C4	C5	H15	110.959	C5	C4	H11	109.445
C5	C4	H12	109.445	H7	C2	H8	109.349
H9	C3	H10	107.062	H11	C4	H12	106.718
H13	C5	H14	107.916	H13	C5	H15	107.916
H14	C5	H15	107.822

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

using model chemistry: HF/CEP-31G

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	0.015
2	C	-0.405
3	C	-0.125
4	C	-0.100
5	C	-0.291
6	H	0.011
7	H	0.134
8	H	0.134
9	H	0.091
10	H	0.091
11	H	0.068
12	H	0.068
13	H	0.129
14	H	0.091
15	H	0.091

	x	y	z	Total
	-2.340	0.239	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	8.812	-1.748	0.000
y	-1.748	10.213	0.000
z	0.000	0.000	5.894

<r²>	185.938
(<r²>)^1/2	13.636

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

using model chemistry: HF/CEP-31G

States and conformations

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