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	hartrees
Energy at 0K	-568.941179
Energy at 298.15K
HF Energy	-568.941179
Nuclear repulsion energy	203.345745

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'	3229	3229	1.56	125.25	0.23	0.37
2	A'	3194	3194	1.67	111.36	0.30	0.46
3	A'	3176	3176	7.74	120.57	0.42	0.59
4	A'	1495	1495	25.09	1.47	0.14	0.24
5	A'	1419	1419	24.84	27.11	0.25	0.41
6	A'	1331	1331	2.44	2.67	0.65	0.79
7	A'	1240	1240	11.28	3.52	0.60	0.75
8	A'	1139	1139	5.14	7.67	0.71	0.83
9	A'	1052	1052	6.44	10.37	0.28	0.44
10	A'	869	869	3.86	1.47	0.26	0.41
11	A'	849	849	53.78	12.72	0.17	0.30
12	A'	727	727	0.52	5.81	0.74	0.85
13	A'	600	600	2.86	11.47	0.34	0.50
14	A"	857	857	0.45	1.75	0.75	0.86
15	A"	766	766	52.24	0.27	0.75	0.86
16	A"	698	698	9.32	3.42	0.75	0.86
17	A"	599	599	12.91	0.54	0.75	0.86
18	A"	462	462	0.02	0.74	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.198
C2	-1.211	-0.076
C3	1.227	-0.030
N4	-0.737	-1.295
C5	0.643	-1.275
H6	-2.269	0.172
H7	2.280	0.228
H8	1.190	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7578	1.7364	2.6002	2.5550	2.4898	2.4776	3.6142
C2	1.7578		2.4384	1.3081	2.2078	1.0867	3.5040	3.2149
C3	1.7364	2.4384		2.3364	1.3743	3.5017	1.0841	2.1846
N4	2.6002	1.3081	2.3364		1.3806	2.1214	3.3800	2.1348
C5	2.5550	2.2078	1.3743	1.3806		3.2517	2.2220	1.0873
H6	2.4898	1.0867	3.5017	2.1214	3.2517		4.5489	4.2022
H7	2.4776	3.5040	1.0841	3.3800	2.2220	4.5489		2.6753
H8	3.6142	3.2149	2.1846	2.1348	1.0873	4.2022	2.6753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.231	S1	C2	H6	120.315
S1	C3	C5	109.894	S1	C3	H7	121.159
C2	S1	C3	88.506	C2	N4	C5	110.367
C3	C5	N4	116.002	C3	C5	H8	124.702
N4	C2	H6	124.454	N4	C5	H8	119.296
C5	C3	H7	128.948

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/6-31G**

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	0.244
2	C	-0.089
3	C	-0.307
4	N	-0.353
5	C	0.092
6	H	0.149
7	H	0.145
8	H	0.120

	x	y	z	Total
	0.929	1.000	0.000	1.365
CHELPG
AIM
ESP

	x	y	z
x	8.512	-0.130	0.000
y	-0.130	9.155	0.000
z	0.000	0.000	3.530

<r²>	107.213
(<r²>)^1/2	10.354

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)