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	hartrees
Energy at 0K	-569.056783
Energy at 298.15K
HF Energy	-569.056783
Nuclear repulsion energy	205.419411

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	3293	1.17	126.05	0.19	0.32
2	A'	3254	3254	0.06	117.80	0.24	0.39
3	A'	3249	3249	3.53	94.26	0.52	0.68
4	A'	1556	1556	27.12	3.76	0.03	0.07
5	A'	1471	1471	24.94	43.13	0.17	0.30
6	A'	1370	1370	2.08	2.24	0.75	0.86
7	A'	1256	1256	12.10	2.71	0.22	0.36
8	A'	1162	1162	5.73	6.11	0.36	0.53
9	A'	1071	1071	5.58	14.72	0.14	0.24
10	A'	892	892	5.21	7.82	0.06	0.10
11	A'	882	882	47.75	14.71	0.07	0.12
12	A'	772	772	0.36	2.99	0.73	0.85
13	A'	622	622	0.55	8.25	0.23	0.37
14	A"	927	927	0.79	0.34	0.75	0.86
15	A"	825	825	43.78	0.04	0.75	0.86
16	A"	744	744	25.62	0.09	0.75	0.86
17	A"	623	623	15.51	0.26	0.75	0.86
18	A"	475	475	0.00	0.47	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.182
C2	-1.197	-0.067
C3	1.218	-0.031
N4	-0.733	-1.278
C5	0.635	-1.264
H6	-2.254	0.180
H7	2.270	0.224
H8	1.178	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7301	1.7184	2.5671	2.5268	2.4665	2.4640	3.5842
C2	1.7301		2.4152	1.2975	2.1888	1.0851	3.4793	3.1946
C3	1.7184	2.4152		2.3153	1.3636	3.4779	1.0825	2.1728
N4	2.5671	1.2975	2.3153		1.3681	2.1076	3.3572	2.1227
C5	2.5268	2.1888	1.3636	1.3681		3.2299	2.2098	1.0849
H6	2.4665	1.0851	3.4779	2.1076	3.2299		4.5240	4.1784
H7	2.4640	3.4793	1.0825	3.3572	2.2098	4.5240		2.6608
H8	3.5842	3.1946	2.1728	2.1227	1.0849	4.1784	2.6608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.225	S1	C2	H6	120.625
S1	C3	C5	109.601	S1	C3	H7	121.545
C2	S1	C3	88.911	C2	N4	C5	110.365
C3	C5	N4	115.897	C3	C5	H8	124.702
N4	C2	H6	124.149	N4	C5	H8	119.401
C5	C3	H7	128.854

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/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	0.090
2	C	0.108
3	C	0.634
4	N	0.756
5	C	0.903
6	H	-0.767
7	H	-0.840
8	H	-0.883

	x	y	z	Total
	1.003	1.227	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	9.718	-0.059	0.000
y	-0.059	10.387	0.000
z	0.000	0.000	5.893

<r²>	105.915
(<r²>)^1/2	10.291

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)