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	hartrees
Energy at 0K	-155.872272
Energy at 298.15K
HF Energy	-155.872272
Nuclear repulsion energy	106.989636

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'	3181	3181	0.70	148.97	0.30	0.46
2	A'	3020	3020	21.81	100.67	0.70	0.82
3	A'	2943	2943	89.52	227.53	0.10	0.18
4	A'	2939	2939	37.48	263.00	0.03	0.06
5	A'	1790	1790	15.27	82.07	0.11	0.21
6	A'	1468	1468	6.28	12.00	0.30	0.46
7	A'	1420	1420	10.00	13.62	0.48	0.65
8	A'	1344	1344	0.16	11.19	0.45	0.62
9	A'	1137	1137	1.94	9.83	0.39	0.56
10	A'	1031	1031	2.54	3.81	0.09	0.16
11	A'	1005	1005	35.52	1.77	0.30	0.46
12	A'	939	939	2.68	9.06	0.18	0.31
13	A'	899	899	13.03	5.22	0.49	0.66
14	A'	636	636	0.38	16.11	0.60	0.75
15	A'	311	311	1.70	2.44	0.75	0.86
16	A"	3006	3006	56.34	143.34	0.75	0.86
17	A"	2989	2989	19.65	102.24	0.75	0.86
18	A"	1415	1415	7.39	6.46	0.75	0.86
19	A"	1072	1072	1.31	0.60	0.75	0.86
20	A"	1002	1002	0.04	1.37	0.75	0.86
21	A"	944	944	2.16	0.95	0.75	0.86
22	A"	643	643	31.76	1.46	0.75	0.86
23	A"	270	270	12.96	0.17	0.75	0.86
24	A"	165	165	0.38	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.070	-1.346	0.000
C3	1.158	-0.434	0.000
C4	-0.820	1.421	0.000
H5	-0.355	-1.882	0.923
H6	-0.355	-1.882	-0.923
H7	2.247	-0.396	0.000
H8	-0.186	2.326	0.000
H9	-1.480	1.450	-0.889
H10	-1.480	1.450	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5291	1.3114	1.4872	2.2877	2.2877	2.3202	2.1528	2.1424	2.1424
C2	1.5291		1.5303	2.8678	1.1046	1.1046	2.5046	3.6740	3.2553	3.2553
C3	1.3114	1.5303		2.7124	2.2887	2.2887	1.0896	3.0696	3.3613	3.3613
C4	1.4872	2.8678	2.7124		3.4613	3.4613	3.5657	1.1047	1.1072	1.1072
H5	2.2877	1.1046	2.2887	3.4613		1.8466	3.1353	4.3109	3.9559	3.5166
H6	2.2877	1.1046	2.2887	3.4613	1.8466		3.1353	4.3109	3.5166	3.9559
H7	2.3202	2.5046	1.0896	3.5657	3.1353	3.1353		3.6509	4.2532	4.2532
H8	2.1528	3.6740	3.0696	1.1047	4.3109	4.3109	3.6509		1.7977	1.7977
H9	2.1424	3.2553	3.3613	1.1072	3.9559	3.5166	4.2532	1.7977		1.7778
H10	2.1424	3.2553	3.3613	1.1072	3.5166	3.9559	4.2532	1.7977	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.765	H1	C2	C6	119.731
C2	C3	C6	24.777	C2	C3	C10	72.793
C2	C6	C3	35.493	C2	C6	H4	49.398
C2	C6	H5	33.293	C3	C2	C6	119.730
C3	C6	H4	51.507	C3	C6	H5	66.209
C3	C10	H7	9.497	C3	C10	H8	64.997
C3	C10	H9	74.666	H4	C6	H5	74.529
C6	C3	C10	86.694	H7	C10	H8	58.490
H7	C10	H9	77.936	H8	C10	H9	60.366

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

using model chemistry: BLYP/daug-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	-0.820
2	C	2.410
3	C	2.003
4	C	0.760
5	H	-1.047
6	H	-1.047
7	H	-1.052
8	H	-0.543
9	H	-0.332
10	H	-0.332

	x	y	z	Total
	-0.167	0.902	0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	8.280	-0.636	0.000
y	-0.636	8.836	0.000
z	0.000	0.000	6.055

<r²>	82.251
(<r²>)^1/2	9.069

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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