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	hartrees
Energy at 0K	-568.466694
Energy at 298.15K
HF Energy	-567.383201
Nuclear repulsion energy	206.273069

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'	3298	3298	1.68	125.27	0.18	0.30
2	A'	3268	3268	0.46	98.66	0.25	0.40
3	A'	3260	3260	2.29	88.66	0.47	0.64
4	A'	1480	1480	12.60	5.02	0.31	0.48
5	A'	1393	1393	18.81	18.62	0.18	0.31
6	A'	1367	1367	8.98	4.61	0.51	0.68
7	A'	1269	1269	10.16	2.58	0.25	0.41
8	A'	1164	1164	5.88	5.24	0.36	0.53
9	A'	1071	1071	6.12	13.09	0.12	0.21
10	A'	913	913	10.67	9.76	0.09	0.17
11	A'	902	902	39.43	5.99	0.13	0.23
12	A'	789	789	1.15	4.57	0.72	0.84
13	A'	628	628	0.18	7.97	0.37	0.54
14	A"	903	903	1.09	0.57	0.75	0.86
15	A"	804	804	63.50	0.09	0.75	0.86
16	A"	736	736	10.64	0.04	0.75	0.86
17	A"	628	628	11.65	0.15	0.75	0.86
18	A"	486	486	0.10	0.02	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.171
C2	-1.193	-0.053
C3	1.211	-0.017
N4	-0.729	-1.282
C5	0.633	-1.263
H6	-2.240	0.192
H7	2.255	0.236
H8	1.178	-2.191

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7096	1.6972	2.5595	2.5155	2.4449	2.4412	3.5631
C2	1.7096		2.4041	1.3133	2.1898	1.0760	3.4596	3.1920
C3	1.6972	2.4041		2.3160	1.3736	3.4578	1.0739	2.1743
N4	2.5595	1.3133	2.3160		1.3617	2.1112	3.3476	2.1122
C5	2.5155	2.1898	1.3736	1.3617		3.2204	2.2088	1.0763
H6	2.4449	1.0760	3.4578	2.1112	3.2204		4.4952	4.1667
H7	2.4412	3.4596	1.0739	3.3476	2.2088	4.4952		2.6556
H8	3.5631	3.1920	2.1743	2.1122	1.0763	4.1667	2.6556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.087	S1	C2	H6	121.050
S1	C3	C5	109.553	S1	C3	H7	121.897
C2	S1	C3	89.771	C2	N4	C5	109.882
C3	C5	N4	115.707	C3	C5	H8	124.674
N4	C2	H6	123.863	N4	C5	H8	119.619
C5	C3	H7	128.550

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: MP2=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)