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	hartrees
Energy at 0K	-569.093265
Energy at 298.15K
HF Energy	-569.093265
Nuclear repulsion energy	203.811429

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'	3264	3264	1.01	129.08	0.19	0.32
2	A'	3227	3227	0.05	117.87	0.25	0.40
3	A'	3222	3222	3.14	96.33	0.52	0.69
4	A'	1525	1525	26.00	4.59	0.04	0.07
5	A'	1439	1439	26.32	44.95	0.17	0.29
6	A'	1349	1349	1.77	3.08	0.66	0.79
7	A'	1251	1251	12.37	3.23	0.19	0.32
8	A'	1147	1147	5.27	4.79	0.56	0.72
9	A'	1060	1060	6.82	15.17	0.13	0.23
10	A'	882	882	5.98	0.53	0.70	0.82
11	A'	860	860	48.93	21.84	0.05	0.10
12	A'	742	742	0.18	3.44	0.73	0.85
13	A'	611	611	1.63	10.11	0.19	0.33
14	A"	919	919	0.83	0.40	0.75	0.86
15	A"	815	815	44.82	0.04	0.75	0.86
16	A"	738	738	24.77	0.14	0.75	0.86
17	A"	620	620	16.20	0.27	0.75	0.86
18	A"	471	471	0.01	0.48	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.194
C2	-1.210	-0.073
C3	1.227	-0.035
N4	-0.736	-1.286
C5	0.642	-1.272
H6	-2.269	0.173
H7	2.282	0.219
H8	1.183	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7520	1.7374	2.5874	2.5489	2.4881	2.4820	3.6090
C2	1.7520		2.4373	1.3021	2.2057	1.0872	3.5038	3.2111
C3	1.7374	2.4373		2.3281	1.3689	3.5022	1.0847	2.1805
N4	2.5874	1.3021	2.3281		1.3778	2.1157	3.3724	2.1320
C5	2.5489	2.2057	1.3689	1.3778		3.2492	2.2168	1.0871
H6	2.4881	1.0872	3.5022	2.1157	3.2492		4.5509	4.1968
H7	2.4820	3.5038	1.0847	3.3724	2.2168	4.5509		2.6706
H8	3.6090	3.2111	2.1805	2.1320	1.0871	4.1968	2.6706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.020	S1	C2	H6	120.599
S1	C3	C5	109.711	S1	C3	H7	121.419
C2	S1	C3	88.608	C2	N4	C5	110.755
C3	C5	N4	115.906	C3	C5	H8	124.807
N4	C2	H6	124.380	N4	C5	H8	119.286
C5	C3	H7	128.870

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYPultrafine/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	-0.091
2	C	0.302
3	C	0.928
4	N	0.741
5	C	1.010
6	H	-0.877
7	H	-0.984
8	H	-1.031

	x	y	z	Total
	0.998	1.209	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	9.969	-0.037	0.000
y	-0.037	10.683	0.000
z	0.000	0.000	6.051

<r²>	107.539
(<r²>)^1/2	10.370

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)