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	hartrees
Energy at 0K	-155.767220
Energy at 298.15K
HF Energy	-155.582920
Nuclear repulsion energy	107.632104

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'	3296	3158	0.19	128.52	0.30	0.46
2	A'	3152	3020	15.57	92.22	0.73	0.84
3	A'	3055	2928	39.89	285.97	0.04	0.07
4	A'	3054	2926	58.69	62.56	0.22	0.36
5	A'	1859	1781	11.47	46.37	0.21	0.35
6	A'	1511	1448	6.61	15.33	0.40	0.57
7	A'	1469	1408	8.80	18.98	0.67	0.80
8	A'	1399	1341	0.49	10.49	0.61	0.76
9	A'	1202	1152	1.96	6.57	0.47	0.64
10	A'	1085	1039	9.91	3.33	0.21	0.35
11	A'	1059	1015	26.77	0.23	0.48	0.65
12	A'	985	943	5.13	8.26	0.37	0.54
13	A'	938	899	13.37	7.66	0.58	0.73
14	A'	678	650	0.57	16.52	0.60	0.75
15	A'	319	306	1.58	1.73	0.74	0.85
16	A"	3127	2996	30.46	100.14	0.75	0.86
17	A"	3124	2993	38.15	103.00	0.75	0.86
18	A"	1466	1405	7.83	13.65	0.75	0.86
19	A"	1112	1065	0.73	2.70	0.75	0.86
20	A"	1042	999	0.63	3.79	0.75	0.86
21	A"	985	944	2.52	7.63	0.75	0.86
22	A"	722	692	25.15	0.85	0.75	0.86
23	A"	293	281	9.92	1.07	0.75	0.86
24	A"	161	155	0.47	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.055	-1.334	0.000
C3	1.158	-0.425	0.000
C4	-0.832	1.404	0.000
H5	-0.337	-1.867	0.920
H6	-0.337	-1.867	-0.920
H7	2.242	-0.382	0.000
H8	-0.214	2.313	0.000
H9	-1.488	1.422	-0.885
H10	-1.488	1.422	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5155	1.3065	1.4796	2.2702	2.2702	2.3120	2.1430	2.1307	2.1307
C2	1.5155		1.5161	2.8460	1.1003	1.1003	2.4870	3.6502	3.2300	3.2300
C3	1.3065	1.5161		2.7027	2.2721	2.2721	1.0854	3.0620	3.3461	3.3461
C4	1.4796	2.8460	2.7027		3.4341	3.4341	3.5560	1.0994	1.1017	1.1017
H5	2.2702	1.1003	2.2721	3.4341		1.8405	3.1153	4.2820	3.9250	3.4853
H6	2.2702	1.1003	2.2721	3.4341	1.8405		3.1153	4.2820	3.4853	3.9250
H7	2.3120	2.4870	1.0854	3.5560	3.1153	3.1153		3.6466	4.2376	4.2376
H8	2.1430	3.6502	3.0620	1.0994	4.2820	4.2820	3.6466		1.7890	1.7890
H9	2.1307	3.2300	3.3461	1.1017	3.9250	3.4853	4.2376	1.7890		1.7700
H10	2.1307	3.2300	3.3461	1.1017	3.4853	3.9250	4.2376	1.7890	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.059	H1	C2	C6	119.587
C2	C3	C6	24.875	C2	C3	C10	72.435
C2	C6	C3	35.421	C2	C6	H4	49.538
C2	C6	H5	33.241	C3	C2	C6	119.704
C3	C6	H4	51.798	C3	C6	H5	66.107
C3	C10	H7	9.429	C3	C10	H8	65.204
C3	C10	H9	74.663	H4	C6	H5	74.456
C6	C3	C10	86.405	H7	C10	H8	58.773
H7	C10	H9	77.945	H8	C10	H9	60.351

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B2PLYP=FULLultrafine/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	C	-0.044
2	C	-0.009
3	C	-0.130
4	C	0.006
5	H	0.019
6	H	0.019
7	H	-0.006
8	H	0.046
9	H	0.050
10	H	0.050

	x	y	z	Total
	-0.137	0.895	0.000	0.905
CHELPG
AIM
ESP

	x	y	z
x	6.798	-0.540	-0.003
y	-0.540	7.176	-0.002
z	-0.003	-0.002	4.441

<r²>	81.076
(<r²>)^1/2	9.004

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)