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	hartrees
Energy at 0K	-569.075066
Energy at 298.15K
HF Energy	-569.075066
Nuclear repulsion energy	204.252808

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'	3280	3157	1.10	140.22	0.21	0.35
2	A'	3250	3128	0.07	111.58	0.31	0.47
3	A'	3240	3118	4.37	110.99	0.49	0.66
4	A'	1526	1469	28.19	3.65	0.03	0.06
5	A'	1442	1388	28.62	42.95	0.20	0.33
6	A'	1362	1311	2.55	4.07	0.67	0.80
7	A'	1269	1221	11.95	3.22	0.29	0.45
8	A'	1160	1116	7.29	5.59	0.65	0.79
9	A'	1072	1032	8.79	12.94	0.16	0.27
10	A'	882	849	0.23	2.71	0.12	0.22
11	A'	867	834	53.09	17.17	0.08	0.14
12	A'	751	722	0.20	4.60	0.74	0.85
13	A'	613	590	1.75	10.62	0.29	0.45
14	A"	895	862	0.85	0.52	0.75	0.86
15	A"	803	773	64.29	0.01	0.75	0.86
16	A"	725	698	19.95	0.05	0.75	0.86
17	A"	608	585	16.01	0.39	0.75	0.86
18	A"	467	449	0.05	0.70	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.191
C2	-1.204	-0.070
C3	1.223	-0.030
N4	-0.737	-1.289
C5	0.641	-1.270
H6	-2.259	0.174
H7	2.274	0.225
H8	1.181	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7432	1.7282	2.5865	2.5427	2.4771	2.4703	3.5985
C2	1.7432		2.4281	1.3057	2.2012	1.0827	3.4905	3.2036
C3	1.7282	2.4281		2.3295	1.3700	3.4886	1.0807	2.1791
N4	2.5865	1.3057	2.3295		1.3776	2.1117	3.3695	2.1265
C5	2.5427	2.2012	1.3700	1.3776		3.2398	2.2138	1.0829
H6	2.4771	1.0827	3.4886	2.1117	3.2398		4.5331	4.1847
H7	2.4703	3.4905	1.0807	3.3695	2.2138	4.5331		2.6679
H8	3.5985	3.2036	2.1791	2.1265	1.0829	4.1847	2.6679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.313	S1	C2	H6	120.658
S1	C3	C5	109.765	S1	C3	H7	121.422
C2	S1	C3	88.764	C2	N4	C5	110.207
C3	C5	N4	115.952	C3	C5	H8	124.935
N4	C2	H6	124.029	N4	C5	H8	119.113
C5	C3	H7	128.813

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/6-31+G**

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	-0.164
3	C	-0.131
4	N	-0.109
5	C	-0.237
6	H	0.189
7	H	0.195
8	H	0.162

	x	y	z	Total
	1.037	1.237	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	9.229	0.080	0.000
y	0.080	10.031	0.000
z	0.000	0.000	5.271

<r²>	106.994
(<r²>)^1/2	10.344

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)