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	hartrees
Energy at 0K	-568.759602
Energy at 298.15K
HF Energy	-568.759602
Nuclear repulsion energy	205.621006

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'	3281	3148	1.36	116.16	0.23	0.37
2	A'	3240	3108	0.17	115.33	0.25	0.40
3	A'	3235	3104	3.77	93.66	0.55	0.71
4	A'	1554	1491	30.27	1.34	0.10	0.18
5	A'	1466	1407	27.08	31.91	0.23	0.38
6	A'	1371	1315	2.91	2.60	0.70	0.82
7	A'	1264	1213	12.39	2.49	0.36	0.53
8	A'	1167	1119	7.33	6.06	0.62	0.77
9	A'	1078	1035	8.13	11.44	0.25	0.40
10	A'	897	860	0.58	3.09	0.22	0.36
11	A'	884	848	59.13	11.99	0.15	0.26
12	A'	771	739	0.21	5.23	0.73	0.84
13	A'	627	602	0.97	9.13	0.38	0.55
14	A"	915	877	0.39	0.84	0.75	0.86
15	A"	811	778	56.05	0.02	0.75	0.86
16	A"	735	706	24.01	0.65	0.75	0.86
17	A"	624	598	18.53	0.63	0.75	0.86
18	A"	479	460	0.03	0.24	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.182
C2	-1.196	-0.069
C3	1.216	-0.031
N4	-0.732	-1.277
C5	0.635	-1.262
H6	-2.251	0.178
H7	2.265	0.225
H8	1.177	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7305	1.7170	2.5657	2.5245	2.4641	2.4586	3.5796
C2	1.7305		2.4128	1.2948	2.1859	1.0828	3.4736	3.1889
C3	1.7170	2.4128		2.3130	1.3612	3.4730	1.0793	2.1690
N4	2.5657	1.2948	2.3130		1.3674	2.1035	3.3522	2.1194
C5	2.5245	2.1859	1.3612	1.3674		3.2251	2.2056	1.0825
H6	2.4641	1.0828	3.4730	2.1035	3.2251		4.5156	4.1709
H7	2.4586	3.4736	1.0793	3.3522	2.2056	4.5156		2.6570
H8	3.5796	3.1889	2.1690	2.1194	1.0825	4.1709	2.6570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.249	S1	C2	H6	120.552
S1	C3	C5	109.650	S1	C3	H7	121.411
C2	S1	C3	88.829	C2	N4	C5	110.355
C3	C5	N4	115.917	C3	C5	H8	124.747
N4	C2	H6	124.200	N4	C5	H8	119.336
C5	C3	H7	128.939

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBE1PBE/6-311G**

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	0.261
2	C	-0.113
3	C	-0.378
4	N	-0.280
5	C	0.063
6	H	0.157
7	H	0.159
8	H	0.130

	x	y	z	Total
	0.947	1.140	0.000	1.483
CHELPG
AIM
ESP

	x	y	z
x	8.477	-0.079	0.000
y	-0.079	9.280	0.000
z	0.000	0.000	3.795

<r²>	105.662
(<r²>)^1/2	10.279

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)