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	hartrees
Energy at 0K	-155.751462
Energy at 298.15K
HF Energy	-155.574878
Nuclear repulsion energy	108.103670

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'	3318	3148	0.28	111.63	0.30	0.46
2	A'	3161	2999	17.98	82.29	0.73	0.84
3	A'	3080	2922	68.93	151.16	0.11	0.20
4	A'	3073	2915	29.06	131.70	0.02	0.04
5	A'	1875	1779	10.33	38.63	0.21	0.34
6	A'	1575	1495	9.37	16.34	0.40	0.57
7	A'	1533	1455	7.93	23.30	0.70	0.82
8	A'	1452	1377	0.25	15.16	0.62	0.76
9	A'	1224	1161	1.51	3.96	0.38	0.55
10	A'	1115	1058	8.15	1.64	0.26	0.41
11	A'	1094	1038	33.56	0.12	0.41	0.58
12	A'	999	947	3.07	9.88	0.47	0.64
13	A'	964	915	12.88	9.77	0.59	0.74
14	A'	689	653	0.18	15.90	0.59	0.74
15	A'	325	309	1.52	1.41	0.73	0.84
16	A"	3140	2979	51.18	88.49	0.75	0.86
17	A"	3135	2974	26.12	86.81	0.75	0.86
18	A"	1528	1450	7.05	18.36	0.75	0.86
19	A"	1150	1091	0.77	2.46	0.75	0.86
20	A"	1073	1018	0.89	3.84	0.75	0.86
21	A"	1011	960	2.26	13.23	0.75	0.86
22	A"	720	683	27.64	1.15	0.75	0.86
23	A"	296	280	9.95	1.29	0.75	0.86
24	A"	158	150	0.45	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.179	0.000
C2	-0.042	-1.329	0.000
C3	1.155	-0.414	0.000
C4	-0.842	1.394	0.000
H5	-0.320	-1.865	0.911
H6	-0.320	-1.865	-0.911
H7	2.233	-0.364	0.000
H8	-0.234	2.302	0.000
H9	-1.493	1.409	-0.880
H10	-1.493	1.409	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5091	1.2990	1.4783	2.2611	2.2611	2.2977	2.1359	2.1258	2.1258
C2	1.5091		1.5068	2.8385	1.0932	1.0932	2.4707	3.6366	3.2223	3.2223
C3	1.2990	1.5068		2.6947	2.2609	2.2609	1.0783	3.0515	3.3344	3.3344
C4	1.4783	2.8385	2.6947		3.4244	3.4244	3.5419	1.0928	1.0950	1.0950
H5	2.2611	1.0932	2.2609	3.4244		1.8228	3.0982	4.2667	3.9130	3.4789
H6	2.2611	1.0932	2.2609	3.4244	1.8228		3.0982	4.2667	3.4789	3.9130
H7	2.2977	2.4707	1.0783	3.5419	3.0982	3.0982		3.6323	4.2194	4.2194
H8	2.1359	3.6366	3.0515	1.0928	4.2667	4.2667	3.6323		1.7767	1.7767
H9	2.1258	3.2223	3.3344	1.0950	3.9130	3.4789	4.2194	1.7767		1.7604
H10	2.1258	3.2223	3.3344	1.0950	3.4789	3.9130	4.2194	1.7767	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.027	H1	C2	C6	119.807
C2	C3	C6	24.761	C2	C3	C10	72.598
C2	C6	C3	35.260	C2	C6	H4	49.483
C2	C6	H5	33.521	C3	C2	C6	119.979
C3	C6	H4	51.795	C3	C6	H5	66.227
C3	C10	H7	9.421	C3	C10	H8	65.234
C3	C10	H9	74.694	H4	C6	H5	74.565
C6	C3	C10	86.508	H7	C10	H8	58.805
H7	C10	H9	77.959	H8	C10	H9	60.304

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

using model chemistry: B2PLYP=FULLultrafine/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	C	0.151
2	C	-0.354
3	C	-0.194
4	C	-0.543
5	H	0.132
6	H	0.132
7	H	0.153
8	H	0.172
9	H	0.175
10	H	0.175

	x	y	z	Total
	-0.115	0.861	0.000	0.869
CHELPG
AIM
ESP

	x	y	z
x	6.377	-0.453	-0.002
y	-0.453	6.698	-0.001
z	-0.002	-0.001	4.142

<r²>	80.397
(<r²>)^1/2	8.966

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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