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	hartrees
Energy at 0K	-566.134860
Energy at 298.15K
HF Energy	-566.134860
Nuclear repulsion energy	204.046433

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'	3337	3161	1.80	127.77	0.14	0.24
2	A'	3315	3140	2.82	64.59	0.74	0.85
3	A'	3299	3125	1.39	81.41	0.36	0.53
4	A'	1524	1444	9.53	3.75	0.13	0.23
5	A'	1440	1364	22.41	21.52	0.22	0.36
6	A'	1360	1288	20.39	9.63	0.43	0.61
7	A'	1288	1220	7.60	3.03	0.59	0.74
8	A'	1168	1107	7.74	9.25	0.69	0.82
9	A'	1061	1005	2.98	6.26	0.33	0.50
10	A'	910	862	5.45	0.95	0.21	0.34
11	A'	883	836	61.36	10.08	0.25	0.40
12	A'	771	731	0.54	6.05	0.74	0.85
13	A'	648	614	2.64	10.88	0.38	0.56
14	A"	991	939	0.38	1.06	0.75	0.86
15	A"	871	825	49.63	0.83	0.75	0.86
16	A"	800	757	48.99	3.53	0.75	0.86
17	A"	642	608	18.03	1.23	0.75	0.86
18	A"	492	466	0.00	0.75	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.188
C2	-1.210	-0.063
C3	1.220	-0.032
N4	-0.743	-1.285
C5	0.657	-1.273
H6	-2.260	0.182
H7	2.268	0.215
H8	1.193	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7410	1.7252	2.5826	2.5479	2.4740	2.4684	3.5995
C2	1.7410		2.4305	1.3084	2.2255	1.0779	3.4900	3.2213
C3	1.7252	2.4305		2.3288	1.3632	3.4865	1.0772	2.1761
N4	2.5826	1.3084	2.3288		1.4002	2.1105	3.3643	2.1447
C5	2.5479	2.2255	1.3632	1.4002		3.2602	2.1935	1.0771
H6	2.4740	1.0779	3.4865	2.1105	3.2602		4.5286	4.1995
H7	2.4684	3.4900	1.0772	3.3643	2.1935	4.5286		2.6505
H8	3.5995	3.2213	2.1761	2.1447	1.0771	4.1995	2.6505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.017	S1	C2	H6	120.905
S1	C3	C5	110.629	S1	C3	H7	121.750
C2	S1	C3	89.042	C2	N4	C5	110.457
C3	C5	N4	114.855	C3	C5	H8	125.775
N4	C2	H6	124.078	N4	C5	H8	119.370
C5	C3	H7	127.620

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/3-21G*

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	0.390
2	C	-0.181
3	C	-0.498
4	N	-0.473
5	C	0.007
6	H	0.259
7	H	0.253
8	H	0.243

	x	y	z	Total
	1.071	1.321	0.000	1.700
CHELPG
AIM
ESP

	x	y	z
x	7.603	-0.216	0.000
y	-0.216	8.267	0.000
z	0.000	0.000	2.772

<r²>	107.033
(<r²>)^1/2	10.346

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)