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	hartrees
Energy at 0K	-568.998346
Energy at 298.15K
HF Energy	-568.998346
Nuclear repulsion energy	205.223240

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'	3267	3147	1.16	117.30	0.23	0.37
2	A'	3226	3107	0.10	114.59	0.26	0.41
3	A'	3221	3102	4.19	96.01	0.54	0.70
4	A'	1538	1482	29.39	1.43	0.09	0.17
5	A'	1452	1398	27.17	31.29	0.24	0.38
6	A'	1361	1311	2.82	2.80	0.67	0.80
7	A'	1260	1214	12.54	2.58	0.37	0.54
8	A'	1160	1117	7.11	5.87	0.66	0.80
9	A'	1073	1033	8.33	11.37	0.24	0.39
10	A'	890	857	0.38	2.01	0.25	0.39
11	A'	874	842	59.51	13.29	0.15	0.26
12	A'	758	730	0.07	5.40	0.73	0.84
13	A'	620	597	1.33	9.67	0.37	0.54
14	A"	908	874	0.45	0.81	0.75	0.86
15	A"	804	774	57.49	0.01	0.75	0.86
16	A"	730	703	22.48	0.61	0.75	0.86
17	A"	620	597	18.07	0.64	0.75	0.86
18	A"	476	458	0.04	0.25	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.199	-0.071
C3	1.218	-0.031
N4	-0.732	-1.280
C5	0.637	-1.264
H6	-2.254	0.176
H7	2.267	0.224
H8	1.178	-2.201

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7363	1.7214	2.5713	2.5302	2.4692	2.4619	3.5853
C2	1.7363		2.4178	1.2962	2.1899	1.0827	3.4786	3.1925
C3	1.7214	2.4178		2.3159	1.3626	3.4779	1.0793	2.1703
N4	2.5713	1.2962	2.3159		1.3696	2.1054	3.3552	2.1211
C5	2.5302	2.1899	1.3626	1.3696		3.2292	2.2068	1.0825
H6	2.4692	1.0827	3.4779	2.1054	3.2292		4.5205	4.1746
H7	2.4619	3.4786	1.0793	3.3552	2.2068	4.5205		2.6586
H8	3.5853	3.1925	2.1703	2.1211	1.0825	4.1746	2.6586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.201	S1	C2	H6	120.527
S1	C3	C5	109.711	S1	C3	H7	121.345
C2	S1	C3	88.731	C2	N4	C5	110.439
C3	C5	N4	115.918	C3	C5	H8	124.763
N4	C2	H6	124.272	N4	C5	H8	119.319
C5	C3	H7	128.944

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/6-311G**

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	0.259
2	C	-0.114
3	C	-0.375
4	N	-0.279
5	C	0.062
6	H	0.158
7	H	0.160
8	H	0.130

	x	y	z	Total
	0.949	1.155	0.000	1.495
CHELPG
AIM
ESP

	x	y	z
x	8.524	-0.076	0.000
y	-0.076	9.333	0.000
z	0.000	0.000	3.797

<r²>	105.951
(<r²>)^1/2	10.293

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)