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	hartrees
Energy at 0K	-568.748613
Energy at 298.15K
HF Energy	-568.515509
Nuclear repulsion energy	203.773659

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'	3286	3147	1.52	129.97	0.20	0.33
2	A'	3249	3112	0.31	123.36	0.23	0.38
3	A'	3246	3109	3.61	95.14	0.60	0.75
4	A'	1524	1460	20.20	2.15	0.11	0.20
5	A'	1442	1381	27.22	28.20	0.24	0.38
6	A'	1355	1297	3.09	3.01	0.65	0.79
7	A'	1252	1199	12.49	2.44	0.48	0.65
8	A'	1153	1104	5.31	6.67	0.66	0.79
9	A'	1061	1017	6.88	11.14	0.25	0.40
10	A'	884	847	1.05	2.05	0.23	0.37
11	A'	872	835	51.90	11.69	0.17	0.29
12	A'	755	723	0.29	5.58	0.74	0.85
13	A'	616	590	1.34	10.33	0.36	0.53
14	A"	898	860	0.45	1.30	0.75	0.86
15	A"	800	767	45.35	0.23	0.75	0.86
16	A"	727	696	15.74	2.26	0.75	0.86
17	A"	616	590	14.10	0.76	0.75	0.86
18	A"	471	451	0.05	0.28	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.195
C2	-1.204	-0.071
C3	1.226	-0.030
N4	-0.738	-1.293
C5	0.639	-1.272
H6	-2.266	0.175
H7	2.283	0.222
H8	1.186	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7474	1.7328	2.5950	2.5481	2.4851	2.4817	3.6097
C2	1.7474		2.4305	1.3078	2.2003	1.0903	3.5001	3.2107
C3	1.7328	2.4305		2.3349	1.3731	3.4982	1.0873	2.1846
N4	2.5950	1.3078	2.3349		1.3777	2.1196	3.3802	2.1336
C5	2.5481	2.2003	1.3731	1.3777		3.2464	2.2215	1.0897
H6	2.4851	1.0903	3.4982	2.1196	3.2464		4.5500	4.1992
H7	2.4817	3.5001	1.0873	3.3802	2.2215	4.5500		2.6724
H8	3.6097	3.2107	2.1846	2.1336	1.0897	4.1992	2.6724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.537	S1	C2	H6	120.491
S1	C3	C5	109.705	S1	C3	H7	121.588
C2	S1	C3	88.593	C2	N4	C5	110.005
C3	C5	N4	116.160	C3	C5	H8	124.603
N4	C2	H6	123.971	N4	C5	H8	119.237
C5	C3	H7	128.707

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/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	0.142
2	C	-0.016
3	C	-0.162
4	N	-0.176
5	C	0.114
6	H	0.047
7	H	0.036
8	H	0.016

	x	y	z	Total
	0.886	1.138	0.000	1.443
CHELPG
AIM
ESP

	x	y	z
x	8.519	-0.194	0.000
y	-0.194	8.928	-0.000
z	0.000	-0.000	3.366

<r²>	107.223
(<r²>)^1/2	10.355

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)