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	hartrees
Energy at 0K	-569.127447
Energy at 298.15K
HF Energy	-569.127447
Nuclear repulsion energy	204.356306

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'	3264	3145	1.12	124.63	0.21	0.35
2	A'	3225	3107	0.13	122.35	0.23	0.37
3	A'	3220	3102	3.63	89.97	0.56	0.72
4	A'	1531	1475	27.99	2.19	0.07	0.13
5	A'	1440	1387	29.59	38.90	0.17	0.30
6	A'	1356	1306	3.46	5.24	0.56	0.72
7	A'	1269	1223	13.16	2.74	0.26	0.41
8	A'	1156	1113	6.59	5.94	0.75	0.86
9	A'	1067	1028	9.03	11.00	0.20	0.34
10	A'	887	854	6.74	0.19	0.49	0.66
11	A'	858	826	50.02	14.95	0.14	0.25
12	A'	734	707	0.33	5.82	0.74	0.85
13	A'	611	589	2.90	12.07	0.33	0.50
14	A"	901	868	0.37	1.87	0.75	0.86
15	A"	802	772	54.71	0.26	0.75	0.86
16	A"	731	704	19.13	0.40	0.75	0.86
17	A"	614	591	17.21	0.36	0.75	0.86
18	A"	470	453	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.194
C2	-1.207	-0.078
C3	1.224	-0.039
N4	-0.734	-1.282
C5	0.641	-1.267
H6	-2.260	0.164
H7	2.272	0.211
H8	1.176	-2.206

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7530	1.7370	2.5827	2.5436	2.4835	2.4752	3.5975
C2	1.7530		2.4305	1.2940	2.1974	1.0804	3.4901	3.1949
C3	1.7370	2.4305		2.3189	1.3598	3.4891	1.0774	2.1674
N4	2.5827	1.2940	2.3189		1.3748	2.1021	3.3558	2.1217
C5	2.5436	2.1974	1.3598	1.3748		3.2344	2.2011	1.0803
H6	2.4835	1.0804	3.4891	2.1021	3.2344		4.5315	4.1738
H7	2.4752	3.4901	1.0774	3.3558	2.2011	4.5315		2.6532
H8	3.5975	3.1949	2.1674	2.1217	1.0803	4.1738	2.6532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.075	S1	C2	H6	120.584
S1	C3	C5	109.844	S1	C3	H7	121.380
C2	S1	C3	88.277	C2	N4	C5	110.816
C3	C5	N4	115.987	C3	C5	H8	124.911
N4	C2	H6	124.341	N4	C5	H8	119.102
C5	C3	H7	128.776

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYPultrafine/TZVP

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	0.123
2	C	-0.156
3	C	-0.168
4	N	-0.087
5	C	-0.187
6	H	0.168
7	H	0.180
8	H	0.127

	x	y	z	Total
	0.997	1.245	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	8.977	-0.017	0.000
y	-0.017	9.702	0.000
z	0.000	0.000	4.788

<r²>	107.019
(<r²>)^1/2	10.345

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)