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	hartrees
Energy at 0K	-568.978885
Energy at 298.15K
HF Energy	-568.978885
Nuclear repulsion energy	204.531976

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'	3273	3273	1.05	127.10	0.19	0.32
2	A'	3236	3236	0.05	113.63	0.25	0.40
3	A'	3230	3230	3.31	96.51	0.50	0.67
4	A'	1536	1536	26.31	3.93	0.03	0.07
5	A'	1454	1454	24.20	43.03	0.18	0.30
6	A'	1357	1357	1.70	2.21	0.74	0.85
7	A'	1250	1250	12.19	2.79	0.21	0.35
8	A'	1154	1154	5.73	5.65	0.41	0.58
9	A'	1065	1065	6.03	14.93	0.13	0.23
10	A'	886	886	0.38	2.63	0.11	0.20
11	A'	874	874	53.49	19.64	0.06	0.11
12	A'	760	760	0.15	3.23	0.73	0.84
13	A'	618	618	0.89	9.02	0.21	0.35
14	A"	917	917	0.99	0.35	0.75	0.86
15	A"	814	814	46.81	0.04	0.75	0.86
16	A"	735	735	24.08	0.13	0.75	0.86
17	A"	621	621	15.80	0.26	0.75	0.86
18	A"	473	473	0.00	0.47	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.188
C2	-1.204	-0.069
C3	1.223	-0.032
N4	-0.734	-1.283
C5	0.638	-1.269
H6	-2.263	0.178
H7	2.278	0.224
H8	1.182	-2.211

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7409	1.7274	2.5781	2.5381	2.4784	2.4736	3.5983
C2	1.7409		2.4274	1.3015	2.1980	1.0879	3.4943	3.2057
C3	1.7274	2.4274		2.3235	1.3683	3.4928	1.0853	2.1795
N4	2.5781	1.3015	2.3235		1.3725	2.1149	3.3684	2.1287
C5	2.5381	2.1980	1.3683	1.3725		3.2420	2.2174	1.0878
H6	2.4784	1.0879	3.4928	2.1149	3.2420		4.5415	4.1921
H7	2.4736	3.4943	1.0853	3.3684	2.2174	4.5415		2.6703
H8	3.5983	3.2057	2.1795	2.1287	1.0878	4.1921	2.6703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.096	S1	C2	H6	120.610
S1	C3	C5	109.600	S1	C3	H7	121.457
C2	S1	C3	88.838	C2	N4	C5	110.534
C3	C5	N4	115.931	C3	C5	H8	124.706
N4	C2	H6	124.294	N4	C5	H8	119.363
C5	C3	H7	128.942

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/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	-0.007
2	C	0.079
3	C	0.602
4	N	0.755
5	C	0.833
6	H	-0.687
7	H	-0.768
8	H	-0.807

	x	y	z	Total
	1.000	1.197	0.000	1.560
CHELPG
AIM
ESP

	x	y	z
x	9.819	-0.044	0.000
y	-0.044	10.506	0.000
z	0.000	0.000	5.952

<r²>	106.664
(<r²>)^1/2	10.328

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)