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	hartrees
Energy at 0K	-568.741651
Energy at 298.15K
HF Energy	-568.741651
Nuclear repulsion energy	204.942469

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'	3289	3163	1.29	127.36	0.19	0.32
2	A'	3252	3127	0.15	110.36	0.25	0.40
3	A'	3244	3120	2.93	96.89	0.48	0.65
4	A'	1550	1490	26.84	3.65	0.02	0.04
5	A'	1469	1412	23.72	43.69	0.18	0.30
6	A'	1366	1314	1.80	2.12	0.75	0.86
7	A'	1253	1205	12.39	2.57	0.22	0.36
8	A'	1160	1115	5.90	6.42	0.36	0.53
9	A'	1069	1028	5.81	14.67	0.14	0.25
10	A'	894	860	1.99	5.12	0.07	0.14
11	A'	884	850	51.70	16.08	0.07	0.12
12	A'	773	743	0.30	3.20	0.73	0.85
13	A'	624	601	0.62	8.45	0.24	0.38
14	A"	913	878	1.26	0.28	0.75	0.86
15	A"	813	782	47.63	0.03	0.75	0.86
16	A"	730	702	22.79	0.09	0.75	0.86
17	A"	623	599	17.22	0.22	0.75	0.86
18	A"	476	458	0.00	0.38	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.201	-0.067
C3	1.221	-0.031
N4	-0.734	-1.281
C5	0.636	-1.266
H6	-2.261	0.181
H7	2.276	0.226
H8	1.181	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7346	1.7227	2.5719	2.5320	2.4735	2.4700	3.5928
C2	1.7346		2.4223	1.3003	2.1940	1.0885	3.4895	3.2028
C3	1.7227	2.4223		2.3203	1.3669	3.4883	1.0858	2.1785
N4	2.5719	1.3003	2.3203		1.3702	2.1137	3.3658	2.1274
C5	2.5320	2.1940	1.3669	1.3702		3.2385	2.2169	1.0884
H6	2.4735	1.0885	3.4883	2.1137	3.2385		4.5373	4.1897
H7	2.4700	3.4895	1.0858	3.3658	2.2169	4.5373		2.6697
H8	3.5928	3.2028	2.1785	2.1274	1.0884	4.1897	2.6697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.127	S1	C2	H6	120.642
S1	C3	C5	109.534	S1	C3	H7	121.491
C2	S1	C3	88.957	C2	N4	C5	110.456
C3	C5	N4	115.925	C3	C5	H8	124.681
N4	C2	H6	124.231	N4	C5	H8	119.394
C5	C3	H7	128.975

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	S	0.376
2	C	0.051
3	C	0.395
4	N	-0.339
5	C	0.526
6	H	-0.275
7	H	-0.431
8	H	-0.304

	x	y	z	Total
	1.002	1.202	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	9.690	-0.043	0.000
y	-0.043	10.374	0.000
z	0.000	0.000	5.902

<r²>	106.369
(<r²>)^1/2	10.314

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)