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	hartrees
Energy at 0K	-566.013468
Energy at 298.15K
HF Energy	-566.013468
Nuclear repulsion energy	200.290990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3192	2.80
2	A'	3290	3163	1.57
3	A'	3275	3148	1.26
4	A'	1527	1467	18.48
5	A'	1472	1415	37.64
6	A'	1339	1287	9.36
7	A'	1241	1192	11.89
8	A'	1162	1117	5.89
9	A'	1036	996	2.30
10	A'	871	837	7.78
11	A'	811	780	60.14
12	A'	672	646	2.81
13	A'	569	547	16.40
14	A"	974	936	0.24
15	A"	833	801	79.49
16	A"	789	759	34.92
17	A"	625	601	15.60
18	A"	466	448	0.40

Atom	x (Å)	y (Å)
S1	0.000	1.235
C2	-1.243	-0.113
C3	1.241	-0.056
N4	-0.738	-1.305
C5	0.663	-1.284
H6	-2.292	0.134
H7	2.290	0.189
H8	1.199	-2.221

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8330	1.7904	2.6441	2.6045	2.5428	2.5175	3.6574
C2	1.8330		2.4841	1.2941	2.2364	1.0782	3.5454	3.2253
C3	1.7904	2.4841		2.3396	1.3575	3.5382	1.0773	2.1652
N4	2.6441	1.2941	2.3396		1.4004	2.1178	3.3759	2.1422
C5	2.6045	2.2364	1.3575	1.4004		3.2774	2.1951	1.0791
H6	2.5428	1.0782	3.5382	2.1178	3.2774		4.5825	4.2107
H7	2.5175	3.5454	1.0773	3.3759	2.1951	4.5825		2.6452
H8	3.6574	3.2253	2.1652	2.1422	1.0791	4.2107	2.6452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.359	S1	C2	H6	119.449
S1	C3	C5	110.912	S1	C3	H7	120.735
C2	S1	C3	86.553	C2	N4	C5	112.133
C3	C5	N4	116.043	C3	C5	H8	125.000
N4	C2	H6	126.192	N4	C5	H8	118.957
C5	C3	H7	128.353

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/3-21G

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	0.515
2	C	-0.270
3	C	-0.631
4	N	-0.454
5	C	0.039
6	H	0.277
7	H	0.268
8	H	0.255

	x	y	z	Total
	0.922	0.691	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	7.849	-0.152	0.000
y	-0.152	8.586	0.000
z	0.000	0.000	2.589

<r²>	110.492
(<r²>)^1/2	10.511

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)