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	hartrees
Energy at 0K	-569.055514
Energy at 298.15K
HF Energy	-569.055514
Nuclear repulsion energy	204.928187

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'	3294	3156	1.18	125.84	0.19	0.32
2	A'	3256	3120	0.06	109.78	0.25	0.40
3	A'	3249	3114	3.23	95.27	0.49	0.66
4	A'	1550	1486	26.88	3.78	0.02	0.04
5	A'	1467	1406	24.28	43.87	0.18	0.30
6	A'	1367	1310	1.76	2.22	0.75	0.86
7	A'	1258	1205	12.45	2.67	0.21	0.34
8	A'	1161	1113	5.88	5.98	0.40	0.57
9	A'	1071	1026	5.98	14.67	0.14	0.25
10	A'	894	856	0.39	2.95	0.10	0.18
11	A'	883	846	53.87	18.12	0.06	0.12
12	A'	770	738	0.25	3.35	0.73	0.84
13	A'	624	598	0.72	8.65	0.23	0.38
14	A"	916	877	1.22	0.30	0.75	0.86
15	A"	816	782	47.25	0.04	0.75	0.86
16	A"	732	702	22.91	0.12	0.75	0.86
17	A"	623	597	17.26	0.22	0.75	0.86
18	A"	476	456	0.00	0.37	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.201	-0.068
C3	1.221	-0.032
N4	-0.734	-1.280
C5	0.637	-1.266
H6	-2.260	0.180
H7	2.275	0.224
H8	1.180	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7357	1.7238	2.5721	2.5326	2.4735	2.4699	3.5922
C2	1.7357		2.4230	1.2995	2.1943	1.0871	3.4889	3.2015
C3	1.7238	2.4230		2.3198	1.3661	3.4877	1.0845	2.1768
N4	2.5721	1.2995	2.3198		1.3706	2.1121	3.3641	2.1265
C5	2.5326	2.1943	1.3661	1.3706		3.2376	2.2149	1.0870
H6	2.4735	1.0871	3.4877	2.1121	3.2376		4.5355	4.1871
H7	2.4699	3.4889	1.0845	3.3641	2.2149	4.5355		2.6674
H8	3.5922	3.2015	2.1768	2.1265	1.0870	4.1871	2.6674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.107	S1	C2	H6	120.641
S1	C3	C5	109.551	S1	C3	H7	121.482
C2	S1	C3	88.914	C2	N4	C5	110.509
C3	C5	N4	115.919	C3	C5	H8	124.699
N4	C2	H6	124.251	N4	C5	H8	119.381
C5	C3	H7	128.967

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.379
2	C	0.023
3	C	0.398
4	N	-0.308
5	C	0.486
6	H	-0.265
7	H	-0.420
8	H	-0.293

	x	y	z	Total
	1.004	1.199	0.000	1.564
CHELPG
AIM
ESP

	x	y	z
x	9.662	-0.042	0.000
y	-0.042	10.364	0.000
z	0.000	0.000	5.905

<r²>	106.337
(<r²>)^1/2	10.312

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)