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	hartrees
Energy at 0K	-568.657404
Energy at 298.15K
HF Energy	-568.657404
Nuclear repulsion energy	203.321789

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'	3214	3161	1.05	120.90	0.23	0.37
2	A'	3182	3129	0.71	107.33	0.31	0.48
3	A'	3165	3113	5.45	118.08	0.42	0.59
4	A'	1493	1468	25.76	1.13	0.13	0.24
5	A'	1424	1400	23.35	25.36	0.27	0.42
6	A'	1330	1308	1.65	1.58	0.73	0.84
7	A'	1232	1211	11.60	3.29	0.62	0.77
8	A'	1138	1119	5.56	7.97	0.66	0.79
9	A'	1047	1030	7.35	10.34	0.29	0.45
10	A'	865	850	2.62	6.63	0.20	0.33
11	A'	843	829	53.67	8.14	0.16	0.27
12	A'	733	721	0.21	5.74	0.74	0.85
13	A'	598	588	1.94	11.11	0.35	0.52
14	A"	852	838	0.50	1.83	0.75	0.86
15	A"	761	749	57.63	0.25	0.75	0.86
16	A"	695	683	9.37	3.40	0.75	0.86
17	A"	598	588	12.04	0.53	0.75	0.86
18	A"	462	454	0.08	0.70	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.197
C2	-1.210	-0.076
C3	1.227	-0.028
N4	-0.737	-1.298
C5	0.642	-1.273
H6	-2.273	0.172
H7	2.285	0.231
H8	1.191	-2.218

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7560	1.7340	2.6015	2.5525	2.4935	2.4812	3.6169
C2	1.7560		2.4376	1.3104	2.2050	1.0919	3.5087	3.2174
C3	1.7340	2.4376		2.3391	1.3764	3.5062	1.0894	2.1906
N4	2.6015	1.3104	2.3391		1.3787	2.1263	3.3872	2.1360
C5	2.5525	2.2050	1.3764	1.3787		3.2536	2.2285	1.0927
H6	2.4935	1.0919	3.5062	2.1263	3.2536		4.5590	4.2086
H7	2.4812	3.5087	1.0894	3.3872	2.2285	4.5590		2.6829
H8	3.6169	3.2174	2.1906	2.1360	1.0927	4.2086	2.6829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.304	S1	C2	H6	120.418
S1	C3	C5	109.759	S1	C3	H7	121.298
C2	S1	C3	88.600	C2	N4	C5	110.139
C3	C5	N4	116.198	C3	C5	H8	124.651
N4	C2	H6	124.278	N4	C5	H8	119.151
C5	C3	H7	128.943

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.272
2	C	-0.169
3	C	-0.374
4	N	-0.318
5	C	0.036
6	H	0.195
7	H	0.193
8	H	0.165

	x	y	z	Total
	0.929	0.994	0.000	1.361
CHELPG
AIM
ESP

	x	y	z
x	8.484	-0.128	0.000
y	-0.128	9.146	0.000
z	0.000	0.000	3.510

<r²>	107.302
(<r²>)^1/2	10.359

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)