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	hartrees
Energy at 0K	-561.130512
Energy at 298.15K
HF Energy	-560.840291
Nuclear repulsion energy	199.931909

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'	3559	3164	5.20	61.81	0.16	0.28
2	A'	3534	3142	5.70	44.69	0.65	0.79
3	A'	3515	3125	3.19	48.43	0.38	0.55
4	A'	1591	1414	0.70	8.53	0.42	0.59
5	A'	1524	1354	9.84	2.49	0.29	0.45
6	A'	1409	1253	23.61	6.83	0.35	0.52
7	A'	1324	1177	7.84	5.76	0.44	0.61
8	A'	1193	1060	2.08	10.13	0.70	0.82
9	A'	1075	956	1.27	2.24	0.21	0.34
10	A'	969	862	21.39	3.20	0.31	0.47
11	A'	961	854	6.60	5.55	0.17	0.29
12	A'	823	732	1.75	4.11	0.74	0.85
13	A'	679	604	0.40	5.25	0.52	0.68
14	A"	967	859	0.10	0.63	0.75	0.86
15	A"	854	759	5.23	2.17	0.75	0.86
16	A"	800	711	10.92	2.37	0.75	0.86
17	A"	611	543	2.98	0.68	0.75	0.86
18	A"	476	423	0.01	0.22	0.75	0.86

Atom	x (Å)	y (Å)
S1	-1.216	0.060
C2	0.000	-1.211
C3	0.086	1.229
N4	1.307	-0.843
C5	1.317	0.610
H6	-0.300	-2.270
H7	-0.108	2.308
H8	2.288	1.126

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7588	1.7497	2.6790	2.5919	2.5038	2.5058	3.6621
C2	1.7588		2.4414	1.3575	2.2472	1.1012	3.5203	3.2702
C3	1.7497	2.4414		2.4043	1.3780	3.5206	1.0962	2.2040
N4	2.6790	1.3575	2.4043		1.4524	2.1495	3.4534	2.1994
C5	2.5919	2.2472	1.3780	1.4524		3.3032	2.2170	1.0992
H6	2.5038	1.1012	3.5206	2.1495	3.3032		4.5822	4.2699
H7	2.5058	3.5203	1.0962	3.4534	2.2170	4.5822		2.6716
H8	3.6621	3.2702	2.2040	2.1994	1.0992	4.2699	2.6716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	117.986	S1	C2	H6	120.453
S1	C3	C5	111.379	S1	C3	H7	121.702
C2	S1	C3	88.189	C2	N4	C5	106.162
C3	C5	N4	116.285	C3	C5	H8	125.295
N4	C2	H6	121.561	N4	C5	H8	118.420
C5	C3	H7	126.919

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/STO-3G

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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All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)