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	hartrees
Energy at 0K	-568.071422
Energy at 298.15K
HF Energy	-567.327731
Nuclear repulsion energy	203.655362

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'	3300	3198	1.17	139.91	0.16	0.28
2	A'	3277	3176	0.31	94.19	0.27	0.42
3	A'	3266	3165	2.16	93.89	0.47	0.64
4	A'	1473	1428	12.06	8.74	0.23	0.38
5	A'	1393	1350	31.66	27.93	0.20	0.34
6	A'	1352	1310	2.33	2.03	0.71	0.83
7	A'	1247	1209	10.66	2.72	0.24	0.39
8	A'	1151	1116	5.33	6.27	0.20	0.33
9	A'	1058	1026	5.78	15.69	0.09	0.16
10	A'	898	870	9.85	11.78	0.05	0.09
11	A'	886	859	41.36	10.32	0.09	0.16
12	A'	772	748	0.59	3.38	0.73	0.85
13	A'	619	600	0.41	8.16	0.27	0.42
14	A"	869	842	3.12	0.03	0.75	0.86
15	A"	781	757	63.50	0.00	0.75	0.86
16	A"	706	684	11.04	0.18	0.75	0.86
17	A"	610	592	12.25	0.11	0.75	0.86
18	A"	467	453	0.14	0.20	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.190
C2	-1.207	-0.059
C3	1.225	-0.022
N4	-0.736	-1.298
C5	0.639	-1.280
H6	-2.268	0.188
H7	2.283	0.237
H8	1.191	-2.220

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7364	1.7232	2.5943	2.5511	2.4791	2.4735	3.6116
C2	1.7364		2.4324	1.3255	2.2129	1.0895	3.5017	3.2275
C3	1.7232	2.4324		2.3401	1.3883	3.4995	1.0883	2.1985
N4	2.5943	1.3255	2.3401		1.3750	2.1342	3.3864	2.1358
C5	2.5511	2.2129	1.3883	1.3750		3.2564	2.2367	1.0899
H6	2.4791	1.0895	3.4995	2.1342	3.2564		4.5506	4.2141
H7	2.4735	3.5017	1.0883	3.3864	2.2367	4.5506		2.6886
H8	3.6116	3.2275	2.1985	2.1358	1.0899	4.2141	2.6886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.184	S1	C2	H6	120.916
S1	C3	C5	109.679	S1	C3	H7	121.583
C2	S1	C3	89.348	C2	N4	C5	110.048
C3	C5	N4	115.741	C3	C5	H8	124.600
N4	C2	H6	123.900	N4	C5	H8	119.659
C5	C3	H7	128.738

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)