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	hartrees
Energy at 0K	-569.061061
Energy at 298.15K
HF Energy	-569.061061
Nuclear repulsion energy	204.097667

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'	3276	3154	1.11	129.91	0.22	0.36
2	A'	3242	3121	0.03	112.43	0.29	0.45
3	A'	3235	3114	3.84	102.60	0.50	0.67
4	A'	1534	1476	30.67	3.39	0.02	0.03
5	A'	1447	1393	29.93	46.86	0.19	0.33
6	A'	1360	1309	2.53	4.63	0.64	0.78
7	A'	1268	1221	12.45	3.45	0.25	0.39
8	A'	1157	1114	7.00	5.53	0.69	0.82
9	A'	1071	1031	8.86	13.05	0.17	0.29
10	A'	887	854	3.82	0.30	0.55	0.71
11	A'	863	831	51.11	19.06	0.08	0.14
12	A'	743	715	0.22	4.93	0.74	0.85
13	A'	615	592	2.20	11.22	0.28	0.43
14	A"	903	870	0.51	0.64	0.75	0.86
15	A"	805	775	56.46	0.01	0.75	0.86
16	A"	726	699	22.49	0.09	0.75	0.86
17	A"	614	591	17.97	0.40	0.75	0.86
18	A"	469	452	0.02	0.71	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.193
C2	-1.207	-0.072
C3	1.225	-0.034
N4	-0.736	-1.286
C5	0.642	-1.271
H6	-2.263	0.171
H7	2.277	0.217
H8	1.180	-2.210

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7481	1.7334	2.5858	2.5454	2.4823	2.4767	3.6019
C2	1.7481		2.4325	1.3021	2.2031	1.0833	3.4954	3.2049
C3	1.7334	2.4325		2.3274	1.3678	3.4938	1.0807	2.1773
N4	2.5858	1.3021	2.3274		1.3780	2.1104	3.3670	2.1278
C5	2.5454	2.2031	1.3678	1.3780		3.2424	2.2105	1.0832
H6	2.4823	1.0833	3.4938	2.1104	3.2424		4.5393	4.1864
H7	2.4767	3.4954	1.0807	3.3670	2.2105	4.5393		2.6636
H8	3.6019	3.2049	2.1773	2.1278	1.0832	4.1864	2.6636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.149	S1	C2	H6	120.678
S1	C3	C5	109.763	S1	C3	H7	121.566
C2	S1	C3	88.641	C2	N4	C5	110.542
C3	C5	N4	115.905	C3	C5	H8	124.923
N4	C2	H6	124.173	N4	C5	H8	119.172
C5	C3	H7	128.671

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYPultrafine/6-31+G**

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	0.147
2	C	-0.138
3	C	-0.162
4	N	-0.167
5	C	-0.164
6	H	0.170
7	H	0.172
8	H	0.141

	x	y	z	Total
	1.038	1.292	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	9.265	0.074	0.000
y	0.074	10.094	0.000
z	0.000	0.000	5.401

<r²>	107.332
(<r²>)^1/2	10.360

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)