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	hartrees
Energy at 0K	-565.854687
Energy at 298.15K
HF Energy	-565.681172
Nuclear repulsion energy	203.111958

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'	3313	3313	2.59	130.02	0.16	0.27
2	A'	3288	3288	1.36	72.67	0.25	0.40
3	A'	3285	3285	1.51	87.04	0.73	0.84
4	A'	1475	1475	5.43	6.53	0.21	0.35
5	A'	1401	1401	7.18	9.43	0.18	0.31
6	A'	1334	1334	32.68	16.14	0.36	0.53
7	A'	1290	1290	5.80	3.68	0.61	0.76
8	A'	1167	1167	6.49	9.13	0.64	0.78
9	A'	1037	1037	1.84	5.28	0.29	0.45
10	A'	896	896	5.99	1.72	0.20	0.33
11	A'	861	861	59.04	9.26	0.26	0.41
12	A'	736	736	1.04	5.97	0.75	0.86
13	A'	622	622	6.12	13.15	0.35	0.52
14	A"	948	948	0.03	1.13	0.75	0.86
15	A"	840	840	59.74	0.63	0.75	0.86
16	A"	775	775	33.67	3.96	0.75	0.86
17	A"	634	634	15.06	1.13	0.75	0.86
18	A"	488	488	0.00	0.66	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.195
C2	-1.217	-0.067
C3	1.224	-0.030
N4	-0.744	-1.296
C5	0.660	-1.277
H6	-2.265	0.181
H7	2.272	0.220
H8	1.200	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7539	1.7321	2.5998	2.5590	2.4824	2.4724	3.6094
C2	1.7539		2.4419	1.3165	2.2332	1.0771	3.5007	3.2294
C3	1.7321	2.4419		2.3401	1.3689	3.4961	1.0767	2.1790
N4	2.5998	1.3165	2.3401		1.4038	2.1201	3.3748	2.1476
C5	2.5590	2.2332	1.3689	1.4038		3.2684	2.1995	1.0769
H6	2.4824	1.0771	3.4961	2.1201	3.2684		4.5373	4.2093
H7	2.4724	3.5007	1.0767	3.3748	2.1995	4.5373		2.6543
H8	3.6094	3.2294	2.1790	2.1476	1.0769	4.2093	2.6543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.971	S1	C2	H6	120.653
S1	C3	C5	110.673	S1	C3	H7	121.580
C2	S1	C3	88.930	C2	N4	C5	110.315
C3	C5	N4	115.111	C3	C5	H8	125.548
N4	C2	H6	124.376	N4	C5	H8	119.340
C5	C3	H7	127.747

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/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	0.370
2	C	-0.164
3	C	-0.465
4	N	-0.460
5	C	0.016
6	H	0.242
7	H	0.235
8	H	0.227

	x	y	z	Total
	1.027	1.166	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	7.684	-0.205	0.000
y	-0.205	8.363	0.000
z	0.000	0.000	2.735

<r²>	107.881
(<r²>)^1/2	10.387

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)