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	hartrees
Energy at 0K	-38.694523
Energy at 298.15K
HF Energy	-38.694523
Nuclear repulsion energy	75.030127

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'	3293	3189	3.13	137.70	0.24	0.39
2	A'	3273	3169	0.26	82.94	0.30	0.46
3	A'	3252	3149	4.69	86.88	0.57	0.72
4	A'	1500	1453	13.84	6.90	0.10	0.18
5	A'	1439	1393	48.71	35.83	0.21	0.35
6	A'	1316	1275	2.75	5.83	0.66	0.80
7	A'	1239	1200	19.07	1.89	0.57	0.73
8	A'	1139	1103	6.31	6.90	0.71	0.83
9	A'	1033	1001	8.87	9.73	0.30	0.46
10	A'	855	828	4.89	2.81	0.39	0.57
11	A'	805	780	54.91	20.52	0.22	0.36
12	A'	674	653	3.01	8.43	0.75	0.86
13	A'	580	562	9.68	20.30	0.34	0.51
14	A"	911	882	1.69	3.18	0.75	0.86
15	A"	814	788	85.95	0.50	0.75	0.86
16	A"	744	721	39.87	2.88	0.75	0.86
17	A"	600	581	17.23	4.00	0.75	0.86
18	A"	447	433	0.08	0.38	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.248
C2	-1.249	-0.103
C3	1.261	-0.051
N4	-0.751	-1.324
C5	0.663	-1.310
H6	-2.309	0.144
H7	2.316	0.205
H8	1.196	-2.258

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8395	1.8104	2.6796	2.6420	2.5591	2.5401	3.7047
C2	1.8395		2.5102	1.3189	2.2604	1.0884	3.5782	3.2592
C3	1.8104	2.5102		2.3811	1.3935	3.5751	1.0858	2.2083
N4	2.6796	1.3189	2.3811		1.4139	2.1406	3.4274	2.1595
C5	2.6420	2.2604	1.3935	1.4139		3.3080	2.2424	1.0884
H6	2.5591	1.0884	3.5751	2.1406	3.3080		4.6253	4.2491
H7	2.5401	3.5782	1.0858	3.4274	2.2424	4.6253		2.7063
H8	3.7047	3.2592	2.2083	2.1595	1.0884	4.2491	2.7063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.083	S1	C2	H6	119.637
S1	C3	C5	110.423	S1	C3	H7	120.497
C2	S1	C3	86.900	C2	N4	C5	111.571
C3	C5	N4	116.023	C3	C5	H8	125.237
N4	C2	H6	125.280	N4	C5	H8	118.740
C5	C3	H7	129.080

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/CEP-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	0.199
2	C	-0.574
3	C	-0.339
4	N	0.226
5	C	-0.393
6	H	0.288
7	H	0.316
8	H	0.278

	x	y	z	Total
	1.143	0.990	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	8.539	0.070	0.000
y	0.070	9.547	0.000
z	0.000	0.000	3.090

<r²>	81.682
(<r²>)^1/2	9.038

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)