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	hartrees
Energy at 0K	-568.949232
Energy at 298.15K
HF Energy	-568.949232
Nuclear repulsion energy	205.177109

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'	3308	3150	2.15	130.37	0.21	0.35
2	A'	3269	3112	2.23	144.81	0.24	0.38
3	A'	3267	3110	1.24	76.12	0.73	0.84
4	A'	1576	1501	34.29	2.14	0.01	0.02
5	A'	1482	1412	32.70	46.82	0.18	0.30
6	A'	1378	1312	4.00	4.51	0.64	0.78
7	A'	1272	1211	12.65	3.29	0.30	0.46
8	A'	1167	1111	7.60	6.15	0.63	0.78
9	A'	1083	1031	7.69	12.56	0.20	0.33
10	A'	903	859	1.24	0.62	0.24	0.39
11	A'	890	847	55.28	17.55	0.08	0.14
12	A'	776	739	0.45	5.03	0.74	0.85
13	A'	631	601	1.19	9.56	0.33	0.50
14	A"	927	883	0.04	0.57	0.75	0.86
15	A"	832	792	49.56	0.01	0.75	0.86
16	A"	747	711	31.60	0.08	0.75	0.86
17	A"	621	592	18.71	0.35	0.75	0.86
18	A"	476	453	0.00	0.72	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.198	-0.067
C3	1.219	-0.031
N4	-0.736	-1.279
C5	0.639	-1.265
H6	-2.253	0.178
H7	2.269	0.219
H8	1.178	-2.204

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7324	1.7208	2.5707	2.5309	2.4674	2.4660	3.5866
C2	1.7324		2.4172	1.2970	2.1933	1.0829	3.4794	3.1953
C3	1.7208	2.4172		2.3193	1.3632	3.4780	1.0800	2.1732
N4	2.5707	1.2970	2.3193		1.3754	2.1034	3.3581	2.1255
C5	2.5309	2.1933	1.3632	1.3754		3.2322	2.2044	1.0824
H6	2.4674	1.0829	3.4780	2.1034	3.2322		4.5226	4.1765
H7	2.4660	3.4794	1.0800	3.3581	2.2044	4.5226		2.6573
H8	3.5866	3.1953	2.1732	2.1255	1.0824	4.1765	2.6573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.364	S1	C2	H6	120.675
S1	C3	C5	109.755	S1	C3	H7	121.708
C2	S1	C3	88.851	C2	N4	C5	110.281
C3	C5	N4	115.748	C3	C5	H8	125.005
N4	C2	H6	123.961	N4	C5	H8	119.247
C5	C3	H7	128.537

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/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	0.152
2	C	-0.165
3	C	-0.208
4	N	-0.159
5	C	-0.186
6	H	0.196
7	H	0.202
8	H	0.169

	x	y	z	Total
	1.047	1.338	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	9.003	0.018	0.000
y	0.018	9.794	0.000
z	0.000	0.000	5.209

<r²>	106.332
(<r²>)^1/2	10.312

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)