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	hartrees
Energy at 0K	-155.852360
Energy at 298.15K
HF Energy	-155.636119
Nuclear repulsion energy	108.431478

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'	3295	3295	0.32	119.64	0.29	0.45
2	A'	3133	3133	16.12	81.73	0.71	0.83
3	A'	3061	3061	74.81	160.94	0.13	0.23
4	A'	3048	3048	24.12	214.95	0.01	0.03
5	A'	1848	1848	14.41	54.42	0.15	0.26
6	A'	1537	1537	5.16	11.69	0.35	0.52
7	A'	1495	1495	9.58	12.03	0.59	0.74
8	A'	1417	1417	0.11	5.81	0.56	0.72
9	A'	1194	1194	3.32	6.78	0.40	0.57
10	A'	1090	1090	1.37	3.76	0.10	0.19
11	A'	1068	1068	38.04	0.95	0.14	0.25
12	A'	983	983	3.92	9.73	0.26	0.41
13	A'	947	947	14.22	5.80	0.40	0.57
14	A'	675	675	0.63	14.20	0.57	0.73
15	A'	323	323	1.74	1.69	0.75	0.86
16	A"	3126	3126	42.88	100.34	0.75	0.86
17	A"	3106	3106	14.92	79.95	0.75	0.86
18	A"	1492	1492	8.04	7.67	0.75	0.86
19	A"	1130	1130	1.42	0.89	0.75	0.86
20	A"	1058	1058	0.23	2.27	0.75	0.86
21	A"	997	997	2.09	3.61	0.75	0.86
22	A"	733	733	33.39	0.67	0.75	0.86
23	A"	297	297	12.87	0.50	0.75	0.86
24	A"	163	163	0.35	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.178	0.000
C2	-0.038	-1.329	0.000
C3	1.154	-0.404	0.000
C4	-0.846	1.385	0.000
H5	-0.306	-1.858	0.911
H6	-0.306	-1.858	-0.911
H7	2.226	-0.349	0.000
H8	-0.245	2.293	0.000
H9	-1.495	1.394	-0.877
H10	-1.495	1.394	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5073	1.2927	1.4739	2.2515	2.2515	2.2875	2.1286	2.1166	2.1166
C2	1.5073		1.5085	2.8315	1.0872	1.0872	2.4668	3.6272	3.2097	3.2097
C3	1.2927	1.5085		2.6836	2.2530	2.2530	1.0734	3.0381	3.3191	3.3191
C4	1.4739	2.8315	2.6836		3.4115	3.4115	3.5275	1.0884	1.0907	1.0907
H5	2.2515	1.0872	2.2530	3.4115		1.8220	3.0854	4.2497	3.8962	3.4620
H6	2.2515	1.0872	2.2530	3.4115	1.8220		3.0854	4.2497	3.4620	3.8962
H7	2.2875	2.4668	1.0734	3.5275	3.0854	3.0854		3.6171	4.2010	4.2010
H8	2.1286	3.6272	3.0381	1.0884	4.2497	4.2497	3.6171		1.7715	1.7715
H9	2.1166	3.2097	3.3191	1.0907	3.8962	3.4620	4.2010	1.7715		1.7536
H10	2.1166	3.2097	3.3191	1.0907	3.4620	3.8962	4.2010	1.7715	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.761	H1	C2	C6	119.526
C2	C3	C6	24.817	C2	C3	C10	72.626
C2	C6	C3	35.616	C2	C6	H4	49.653
C2	C6	H5	33.080	C3	C2	C6	119.567
C3	C6	H4	51.770	C3	C6	H5	66.150
C3	C10	H7	9.399	C3	C10	H8	65.243
C3	C10	H9	74.683	H4	C6	H5	74.512
C6	C3	C10	86.505	H7	C10	H8	58.834
H7	C10	H9	77.953	H8	C10	H9	60.334

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.007
2	C	-0.181
3	C	-0.188
4	C	-0.204
5	H	0.065
6	H	0.065
7	H	0.162
8	H	0.094
9	H	0.098
10	H	0.098

	x	y	z	Total
	-0.161	0.875	0.000	0.889
CHELPG
AIM
ESP

	x	y	z
x	7.391	-0.539	-0.002
y	-0.539	7.801	-0.001
z	-0.002	-0.001	5.289

<r²>	80.287
(<r²>)^1/2	8.960

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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