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	hartrees
Energy at 0K	-568.705220
Energy at 298.15K
HF Energy	-568.705220
Nuclear repulsion energy	203.050305

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'	3196	3196	0.64	143.84	0.19	0.32
2	A'	3163	3163	0.01	118.07	0.28	0.43
3	A'	3153	3153	3.11	115.04	0.45	0.62
4	A'	1473	1473	24.13	4.31	0.06	0.10
5	A'	1406	1406	22.18	38.49	0.19	0.32
6	A'	1309	1309	0.94	1.71	0.74	0.85
7	A'	1204	1204	11.94	2.72	0.32	0.48
8	A'	1121	1121	5.37	6.85	0.31	0.47
9	A'	1029	1029	5.67	14.96	0.13	0.23
10	A'	858	858	2.25	7.19	0.07	0.14
11	A'	841	841	50.50	18.01	0.07	0.12
12	A'	731	731	0.08	2.94	0.73	0.84
13	A'	596	596	1.32	9.77	0.19	0.33
14	A"	870	870	1.75	0.21	0.75	0.86
15	A"	770	770	53.10	0.02	0.75	0.86
16	A"	703	703	17.86	0.08	0.75	0.86
17	A"	603	603	13.62	0.17	0.75	0.86
18	A"	461	461	0.01	0.49	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.198
C2	-1.213	-0.073
C3	1.230	-0.029
N4	-0.737	-1.297
C5	0.642	-1.277
H6	-2.279	0.177
H7	2.290	0.234
H8	1.193	-2.224

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7570	1.7373	2.6011	2.5570	2.4968	2.4851	3.6239
C2	1.7570		2.4428	1.3125	2.2113	1.0950	3.5165	3.2266
C3	1.7373	2.4428		2.3395	1.3792	3.5144	1.0928	2.1951
N4	2.6011	1.3125	2.3395		1.3792	2.1328	3.3920	2.1408
C5	2.5570	2.2113	1.3792	1.3792		3.2628	2.2358	1.0953
H6	2.4968	1.0950	3.5144	2.1328	3.2628		4.5694	4.2208
H7	2.4851	3.5165	1.0928	3.3920	2.2358	4.5694		2.6917
H8	3.6239	3.2266	2.1951	2.1408	1.0953	4.2208	2.6917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.093	S1	C2	H6	120.424
S1	C3	C5	109.734	S1	C3	H7	121.140
C2	S1	C3	88.706	C2	N4	C5	110.449
C3	C5	N4	116.018	C3	C5	H8	124.625
N4	C2	H6	124.483	N4	C5	H8	119.357
C5	C3	H7	129.127

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/daug-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	-0.095
2	C	0.192
3	C	0.784
4	N	0.797
5	C	0.833
6	H	-0.747
7	H	-0.858
8	H	-0.906

	x	y	z	Total
	0.981	1.167	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	10.302	-0.006	0.000
y	-0.006	11.017	0.000
z	0.000	0.000	6.152

<r²>	108.112
(<r²>)^1/2	10.398

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)